2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

C22H26N2O5 — CID 134519580

IUPAC2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-3-19(21(26)27)24(14-17-10-6-4-7-11-17)20(25)16(2)23-22(28)29-15-18-12-8-5-9-13-18/h4-13,16,19H,3,14-15H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyXYSYCRDNVNAQOU-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.19
Rot. Bonds9

About 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (PubChem CID 134519580) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
PubChem CID134519580
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-3-19(21(26)27)24(14-17-10-6-4-7-11-17)20(25)16(2)23-22(28)29-15-18-12-8-5-9-13-18/h4-13,16,19H,3,14-15H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyXYSYCRDNVNAQOU-UHFFFAOYSA-N
XLogP3.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]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

(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (CID 134519580) is 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccccc1)C(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is XYSYCRDNVNAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-19(21(26)27)24(14-17-10-6-4-7-11-17)20(25)16(2)23-22(28)29-15-18-12-8-5-9-13-18/h4-13,16,19H,3,14-15H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 134519580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).