methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate

C15H26N2O5 — CID 54234443

IUPACmethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyQLOCPZNPAGGXPO-MNOVXSKESA-N
MW314.38 g/mol
LogP1.48
Rot. Bonds6

About methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate (PubChem CID 54234443) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
PubChem CID54234443
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyQLOCPZNPAGGXPO-MNOVXSKESA-N
XLogP1.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
Boc-Ala-Ala-OMe
CID 10671868
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 14018924
methyl Boc-D-alanylglycinate
CID 14158798
(S)-methyl 2-(2-((tert-butoxycarbonyl)amino)propanamido)acetate
CID 14158799
[Allyl-(2-tert-butoxycarbonylamino-pent-4-enoyl)amino]acetic acid methyl ester
CID 15235394
Methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,7-tetrahydro-2-oxo-1H-azepine-1-acetate
CID 15235395
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 88908729
Boc-N-propenyl-Gly-Ile-Val-OMe
CID 468798
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
methyl (2R)-2-({(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl}amino)propanoate
CID 95048857

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate (CID 54234443) is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate is C=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The InChIKey is QLOCPZNPAGGXPO-MNOVXSKESA-N. The full InChI is InChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate has a molecular weight of 314.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 54234443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).