(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid

C38H56NO5P — CID 177435149

IUPAC(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OC(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1OC(C)C
InChIInChI=1S/C38H56NO5P/c1-24(2)22-32(38(41)42)39-37(40)31-23-27(7)35(43-25(3)4)34(36(31)44-26(5)6)30-20-14-15-21-33(30)45(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h14-15,20-21,23-26,28-29,32H,8-13,16-19,22H2,1-7H3,(H,39,40)(H,41,42)/t32-/m0/s1
InChIKeyJYLJKSZWGLYROW-YTTGMZPUSA-N
MW637.84 g/mol
LogP9.24
Rot. Bonds13

About (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 177435149) has the molecular formula C38H56NO5P and a molecular weight of 637.84 g/mol. Its IUPAC name is (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid
PubChem CID177435149
Molecular FormulaC38H56NO5P
Molecular Weight637.84 g/mol
Exact Mass637.39
IUPAC Name(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OC(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1OC(C)C
InChIInChI=1S/C38H56NO5P/c1-24(2)22-32(38(41)42)39-37(40)31-23-27(7)35(43-25(3)4)34(36(31)44-26(5)6)30-20-14-15-21-33(30)45(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h14-15,20-21,23-26,28-29,32H,8-13,16-19,22H2,1-7H3,(H,39,40)(H,41,42)/t32-/m0/s1
InChIKeyJYLJKSZWGLYROW-YTTGMZPUSA-N
XLogP9.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.84
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid (CID 177435149) is (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid is Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OC(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1OC(C)C.
What is the InChIKey of (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is JYLJKSZWGLYROW-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H56NO5P/c1-24(2)22-32(38(41)42)39-37(40)31-23-27(7)35(43-25(3)4)34(36(31)44-26(5)6)30-20-14-15-21-33(30)45(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h14-15,20-21,23-26,28-29,32H,8-13,16-19,22H2,1-7H3,(H,39,40)(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 637.84 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-dicyclohexylphosphanylphenyl)-5-methyl-2,4-di(propan-2-yloxy)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 177435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).