(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid

C20H28N2O5 — CID 24740123

IUPAC(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)16(17(23)24)21-18(25)20(11-7-4-8-12-20)22-19(26)27-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyZOOPBSQKBCEKRD-INIZCTEOSA-N
MW376.45 g/mol
LogP2.84
Rot. Bonds7

About (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 24740123) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID24740123
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)16(17(23)24)21-18(25)20(11-7-4-8-12-20)22-19(26)27-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyZOOPBSQKBCEKRD-INIZCTEOSA-N
XLogP2.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic 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

methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-[1-(1-hydroxyhexan-2-ylcarbamoyl)cyclohexyl]carbamate
CID 74341660
2-phenylethyl N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]cyclohexyl]carbamate
CID 143504553
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid (CID 24740123) is (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is ZOOPBSQKBCEKRD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14(2)16(17(23)24)21-18(25)20(11-7-4-8-12-20)22-19(26)27-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 24740123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).