(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid

C25H35ClN2O2 — CID 122586522

IUPAC(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H35ClN2O2/c1-6-19(14-25(29)30)20-7-12-24(28(15-17(2)3)16-18(4)5)23(13-20)27-22-10-8-21(26)9-11-22/h7-13,17-19,27H,6,14-16H2,1-5H3,(H,29,30)/t19-/m0/s1
InChIKeyGGDUNHHQSWIPKN-IBGZPJMESA-N
MW431.02 g/mol
LogP7.17
Rot. Bonds11

About (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid

(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid (PubChem CID 122586522) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid
PubChem CID122586522
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H35ClN2O2/c1-6-19(14-25(29)30)20-7-12-24(28(15-17(2)3)16-18(4)5)23(13-20)27-22-10-8-21(26)9-11-22/h7-13,17-19,27H,6,14-16H2,1-5H3,(H,29,30)/t19-/m0/s1
InChIKeyGGDUNHHQSWIPKN-IBGZPJMESA-N
XLogP7.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid (CID 122586522) is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid?
The InChIKey is GGDUNHHQSWIPKN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-6-19(14-25(29)30)20-7-12-24(28(15-17(2)3)16-18(4)5)23(13-20)27-22-10-8-21(26)9-11-22/h7-13,17-19,27H,6,14-16H2,1-5H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid?
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid has a molecular weight of 431.02 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]pentanoic acid is sourced from PubChem (CID 122586522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).