(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C23H34N2O5 — CID 101199390

IUPAC(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCC1CCCCC1
InChIInChI=1S/C23H34N2O5/c1-30-23(29)20(15-18-11-6-3-7-12-18)25-22(28)19(16-21(26)27)24-14-8-13-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20,24H,2,4-5,8-10,13-16H2,1H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKeyJJKIRCANULUADW-PMACEKPBSA-N
MW418.53 g/mol
LogP2.68
Rot. Bonds12

About (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 101199390) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID101199390
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCC1CCCCC1
InChIInChI=1S/C23H34N2O5/c1-30-23(29)20(15-18-11-6-3-7-12-18)25-22(28)19(16-21(26)27)24-14-8-13-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20,24H,2,4-5,8-10,13-16H2,1H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKeyJJKIRCANULUADW-PMACEKPBSA-N
XLogP2.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid 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

(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
CID 88626910
CID 88626910
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
CID 142774973
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[3-(4-methoxyphenyl)butylamino]-4-oxobutanoic acid
CID 69258063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 101199390) is (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCC1CCCCC1.
What is the InChIKey of (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JJKIRCANULUADW-PMACEKPBSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-30-23(29)20(15-18-11-6-3-7-12-18)25-22(28)19(16-21(26)27)24-14-8-13-17-9-4-2-5-10-17/h3,6-7,11-12,17,19-20,24H,2,4-5,8-10,13-16H2,1H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 418.53 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 101199390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).