(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

C29H33ClN2O4 — CID 71135801

IUPAC(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3ccc(CC(C)C)cc3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C29H33ClN2O4/c1-17(2)14-19-5-7-21(8-6-19)29-27(20-9-10-20)28(32-36-29)22(11-13-26(34)35)16-25(33)31-24-12-4-18(3)15-23(24)30/h4-8,12,15,17,20,22H,9-11,13-14,16H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1
InChIKeyMTYPXFRCKZFZDI-QFIPXVFZSA-N
MW509.05 g/mol
LogP7.36
Rot. Bonds11

About (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (PubChem CID 71135801) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
PubChem CID71135801
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3ccc(CC(C)C)cc3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C29H33ClN2O4/c1-17(2)14-19-5-7-21(8-6-19)29-27(20-9-10-20)28(32-36-29)22(11-13-26(34)35)16-25(33)31-24-12-4-18(3)15-23(24)30/h4-8,12,15,17,20,22H,9-11,13-14,16H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1
InChIKeyMTYPXFRCKZFZDI-QFIPXVFZSA-N
XLogP7.36
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (CID 71135801) is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.
What is the SMILES notation for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The canonical SMILES for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3ccc(CC(C)C)cc3)c2C2CC2)c(Cl)c1.
What is the InChIKey of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The InChIKey is MTYPXFRCKZFZDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-17(2)14-19-5-7-21(8-6-19)29-27(20-9-10-20)28(32-36-29)22(11-13-26(34)35)16-25(33)31-24-12-4-18(3)15-23(24)30/h4-8,12,15,17,20,22H,9-11,13-14,16H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1.
What are the key properties of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid has a molecular weight of 509.05 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 71135801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).