methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride

C45H78ClN5O17 — CID 158671292

IUPACmethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride
SMILESC=CCOCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.C=CCOCC[C@H](NC(=O)[C@H](C)N)C(=O)OC.C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl
InChIInChI=1S/C23H38N2O8.C11H20N2O4.C11H19NO5.ClH/c1-8-11-31-13-10-17(21(28)30-7)24-20(27)16(3)14-19(26)18(15-32-12-9-2)25-22(29)33-23(4,5)6;1-4-6-17-7-5-9(11(15)16-3)13-10(14)8(2)12;1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4;/h8-9,16-18H,1-2,10-15H2,3-7H3,(H,24,27)(H,25,29);4,8-9H,1,5-7,12H2,2-3H3,(H,13,14);5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14);1H/t16-,17+,18+;8-,9-;8-;/m100./s1
InChIKeyZBGNMUKJFLDXBL-FBQSNMIESA-N
MW996.59 g/mol
LogP3.10
Rot. Bonds30

About methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride (PubChem CID 158671292) has the molecular formula C45H78ClN5O17 and a molecular weight of 996.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride
PubChem CID158671292
Molecular FormulaC45H78ClN5O17
Molecular Weight996.59 g/mol
Exact Mass995.51
IUPAC Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride
SMILESC=CCOCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.C=CCOCC[C@H](NC(=O)[C@H](C)N)C(=O)OC.C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl
InChIInChI=1S/C23H38N2O8.C11H20N2O4.C11H19NO5.ClH/c1-8-11-31-13-10-17(21(28)30-7)24-20(27)16(3)14-19(26)18(15-32-12-9-2)25-22(29)33-23(4,5)6;1-4-6-17-7-5-9(11(15)16-3)13-10(14)8(2)12;1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4;/h8-9,16-18H,1-2,10-15H2,3-7H3,(H,24,27)(H,25,29);4,8-9H,1,5-7,12H2,2-3H3,(H,13,14);5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14);1H/t16-,17+,18+;8-,9-;8-;/m100./s1
InChIKeyZBGNMUKJFLDXBL-FBQSNMIESA-N
XLogP3.10
TPSA304.77 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.59
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride (CID 158671292) is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride is C=CCOCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.C=CCOCC[C@H](NC(=O)[C@H](C)N)C(=O)OC.C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride?
The InChIKey is ZBGNMUKJFLDXBL-FBQSNMIESA-N. The full InChI is InChI=1S/C23H38N2O8.C11H20N2O4.C11H19NO5.ClH/c1-8-11-31-13-10-17(21(28)30-7)24-20(27)16(3)14-19(26)18(15-32-12-9-2)25-22(29)33-23(4,5)6;1-4-6-17-7-5-9(11(15)16-3)13-10(14)8(2)12;1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4;/h8-9,16-18H,1-2,10-15H2,3-7H3,(H,24,27)(H,25,29);4,8-9H,1,5-7,12H2,2-3H3,(H,13,14);5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14);1H/t16-,17+,18+;8-,9-;8-;/m100./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride?
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride has a molecular weight of 996.59 g/mol, XLogP of 3.10, 30 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride is sourced from PubChem (CID 158671292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).