methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate

C16H20N2O6 — CID 11013114

IUPACmethyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C16H20N2O6/c1-10(14(20)18-13(11(2)19)15(21)23-3)17-16(22)24-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,17,22)(H,18,20)/t10-,13?/m0/s1
InChIKeyGMNWUALIFRNKRF-NKUHCKNESA-N
MW336.34 g/mol
LogP0.55
Rot. Bonds7

About methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate

methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (PubChem CID 11013114) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
PubChem CID11013114
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C16H20N2O6/c1-10(14(20)18-13(11(2)19)15(21)23-3)17-16(22)24-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,17,22)(H,18,20)/t10-,13?/m0/s1
InChIKeyGMNWUALIFRNKRF-NKUHCKNESA-N
XLogP0.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 165342342
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl 2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 14377778
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The IUPAC name of methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (CID 11013114) is methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The canonical SMILES for methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is COC(=O)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The InChIKey is GMNWUALIFRNKRF-NKUHCKNESA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(14(20)18-13(11(2)19)15(21)23-3)17-16(22)24-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,17,22)(H,18,20)/t10-,13?/m0/s1.
What are the key properties of methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate has a molecular weight of 336.34 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is sourced from PubChem (CID 11013114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).