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

C16H22N2O5 — CID 45049910

IUPACmethyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-4-13(15(20)22-3)18-14(19)11(2)17-16(21)23-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,21)(H,18,19)/t11-,13-/m0/s1
InChIKeyUSPDOKIGYQPPGF-AAEUAGOBSA-N
MW322.36 g/mol
LogP1.37
Rot. Bonds7

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

methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (PubChem CID 45049910) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
PubChem CID45049910
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-4-13(15(20)22-3)18-14(19)11(2)17-16(21)23-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,21)(H,18,19)/t11-,13-/m0/s1
InChIKeyUSPDOKIGYQPPGF-AAEUAGOBSA-N
XLogP1.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 165342342
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985476
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (CID 45049910) is methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
The InChIKey is USPDOKIGYQPPGF-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-13(15(20)22-3)18-14(19)11(2)17-16(21)23-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,21)(H,18,19)/t11-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate has a molecular weight of 322.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is sourced from PubChem (CID 45049910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).