3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid

C21H24N2O4 — CID 119254809

IUPAC3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NCC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15-7-9-16(10-8-15)11-12-19(24)23-14-20(25)22-13-18(21(26)27)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeySCECUBKDGZQISD-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.03
Rot. Bonds9

About 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid

3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid (PubChem CID 119254809) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
PubChem CID119254809
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NCC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15-7-9-16(10-8-15)11-12-19(24)23-14-20(25)22-13-18(21(26)27)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeySCECUBKDGZQISD-UHFFFAOYSA-N
XLogP2.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-N-(2-phenylpropyl)propanamide
CID 133229339
3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid
CID 119254764
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
N-[2-[(3-amino-2-methylpropyl)amino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119997514
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
N-[(2R)-2-hydroxypropyl]-3-(4-methylphenyl)propanamide
CID 83032441
3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
CID 62884693
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
N-(2-amino-2-phenylethyl)-5-(4-methylphenyl)pentanamide
CID 119527817

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid (CID 119254809) is 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid is Cc1ccc(CCC(=O)NCC(=O)NCC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is SCECUBKDGZQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-7-9-16(10-8-15)11-12-19(24)23-14-20(25)22-13-18(21(26)27)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid?
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).