ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C17H23N3O6 — CID 101093222

IUPACethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C17H23N3O6/c1-3-25-14(21)9-13(16(23)19-11(2)15(18)22)20-17(24)26-10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)/t11-,13+/m1/s1
InChIKeyOUSJQUINKNQVOQ-YPMHNXCESA-N
MW365.39 g/mol
LogP0.22
Rot. Bonds9

About ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 101093222) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID101093222
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C17H23N3O6/c1-3-25-14(21)9-13(16(23)19-11(2)15(18)22)20-17(24)26-10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)/t11-,13+/m1/s1
InChIKeyOUSJQUINKNQVOQ-YPMHNXCESA-N
XLogP0.22
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)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

benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 101093222) is ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is OUSJQUINKNQVOQ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H23N3O6/c1-3-25-14(21)9-13(16(23)19-11(2)15(18)22)20-17(24)26-10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)/t11-,13+/m1/s1.
What are the key properties of ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 365.39 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 101093222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).