(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

C26H33NO3 — CID 177376268

IUPAC(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(CC3CCCCC3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C26H33NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h8-15,19-20,25H,3-7,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1
InChIKeyNSEPNHAMXBEPRH-CLOONOSVSA-N
MW407.55 g/mol
LogP5.24
Rot. Bonds8

About (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (PubChem CID 177376268) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
PubChem CID177376268
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(CC3CCCCC3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C26H33NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h8-15,19-20,25H,3-7,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1
InChIKeyNSEPNHAMXBEPRH-CLOONOSVSA-N
XLogP5.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (CID 177376268) is (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](NC(=O)Cc2ccc(CC3CCCCC3)cc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The InChIKey is NSEPNHAMXBEPRH-CLOONOSVSA-N. The full InChI is InChI=1S/C26H33NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h8-15,19-20,25H,3-7,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1.
What are the key properties of (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid has a molecular weight of 407.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 177376268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).