methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate

C21H30N2O7 — CID 177481544

IUPACmethyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(COC(C)=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-14(22-20(27)30-21(3,4)5)18(25)23(13-29-15(2)24)17(19(26)28-6)12-16-10-8-7-9-11-16/h7-11,14,17H,12-13H2,1-6H3,(H,22,27)/t14-,17-/m0/s1
InChIKeyKJPLMEAQTQGXKO-YOEHRIQHSA-N
MW422.48 g/mol
LogP2.03
Rot. Bonds8

About methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 177481544) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
PubChem CID177481544
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Namemethyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(COC(C)=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-14(22-20(27)30-21(3,4)5)18(25)23(13-29-15(2)24)17(19(26)28-6)12-16-10-8-7-9-11-16/h7-11,14,17H,12-13H2,1-6H3,(H,22,27)/t14-,17-/m0/s1
InChIKeyKJPLMEAQTQGXKO-YOEHRIQHSA-N
XLogP2.03
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 76507687
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012620
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (CID 177481544) is methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(COC(C)=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is KJPLMEAQTQGXKO-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-14(22-20(27)30-21(3,4)5)18(25)23(13-29-15(2)24)17(19(26)28-6)12-16-10-8-7-9-11-16/h7-11,14,17H,12-13H2,1-6H3,(H,22,27)/t14-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 422.48 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177481544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).