(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid

C29H34ClNO2 — CID 87573957

IUPAC(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
SMILESCc1cc(C)c(CN(Cc2ccccc2C)[C@H](C)[C@H](c2ccccc2)C(Cl)C(=O)O)c(C)c1
InChIInChI=1S/C29H34ClNO2/c1-19-15-21(3)26(22(4)16-19)18-31(17-25-14-10-9-11-20(25)2)23(5)27(28(30)29(32)33)24-12-7-6-8-13-24/h6-16,23,27-28H,17-18H2,1-5H3,(H,32,33)/t23-,27-,28?/m1/s1
InChIKeyJNHYHVFJFBZIDK-AFJRLBRLSA-N
MW464.05 g/mol
LogP6.79
Rot. Bonds9

About (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid

(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid (PubChem CID 87573957) has the molecular formula C29H34ClNO2 and a molecular weight of 464.05 g/mol. Its IUPAC name is (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
PubChem CID87573957
Molecular FormulaC29H34ClNO2
Molecular Weight464.05 g/mol
Exact Mass463.23
IUPAC Name(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
SMILESCc1cc(C)c(CN(Cc2ccccc2C)[C@H](C)[C@H](c2ccccc2)C(Cl)C(=O)O)c(C)c1
InChIInChI=1S/C29H34ClNO2/c1-19-15-21(3)26(22(4)16-19)18-31(17-25-14-10-9-11-20(25)2)23(5)27(28(30)29(32)33)24-12-7-6-8-13-24/h6-16,23,27-28H,17-18H2,1-5H3,(H,32,33)/t23-,27-,28?/m1/s1
InChIKeyJNHYHVFJFBZIDK-AFJRLBRLSA-N
XLogP6.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
CID 150708247
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10650575
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
CID 10816046
[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
CID 10791503
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate
CID 177494577
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
CID 10720421
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10651432
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
CID 129401479
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
2-[formyl-[(2-methylphenyl)methyl]amino]-2-phenylacetic acid
CID 155232262
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid?
The IUPAC name of (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid (CID 87573957) is (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid.
What is the SMILES notation for (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid?
The canonical SMILES for (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid is Cc1cc(C)c(CN(Cc2ccccc2C)[C@H](C)[C@H](c2ccccc2)C(Cl)C(=O)O)c(C)c1.
What is the InChIKey of (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid?
The InChIKey is JNHYHVFJFBZIDK-AFJRLBRLSA-N. The full InChI is InChI=1S/C29H34ClNO2/c1-19-15-21(3)26(22(4)16-19)18-31(17-25-14-10-9-11-20(25)2)23(5)27(28(30)29(32)33)24-12-7-6-8-13-24/h6-16,23,27-28H,17-18H2,1-5H3,(H,32,33)/t23-,27-,28?/m1/s1.
What are the key properties of (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid?
(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid has a molecular weight of 464.05 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid is sourced from PubChem (CID 87573957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).