(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid

C23H24N2O4 — CID 71621570

IUPAC(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(NC(=O)C(=O)Nc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C23H24N2O4/c1-4-6-18(14-21(26)27)16-9-11-19(12-10-16)24-22(28)23(29)25-20-8-5-7-17(13-20)15(2)3/h5,7-13,15,18H,14H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyLDRNJOJYBSCSRV-SFHVURJKSA-N
MW392.46 g/mol
LogP3.97
Rot. Bonds6

About (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid (PubChem CID 71621570) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid
PubChem CID71621570
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(NC(=O)C(=O)Nc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C23H24N2O4/c1-4-6-18(14-21(26)27)16-9-11-19(12-10-16)24-22(28)23(29)25-20-8-5-7-17(13-20)15(2)3/h5,7-13,15,18H,14H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyLDRNJOJYBSCSRV-SFHVURJKSA-N
XLogP3.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-N'-(3-propan-2-ylphenyl)oxamide
CID 111629836
3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
4-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
(E)-2-methyl-N-(3-propan-2-ylphenyl)but-2-enamide
CID 142547817
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
3-amino-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 43123771
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid (CID 71621570) is (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(NC(=O)C(=O)Nc2cccc(C(C)C)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid?
The InChIKey is LDRNJOJYBSCSRV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-6-18(14-21(26)27)16-9-11-19(12-10-16)24-22(28)23(29)25-20-8-5-7-17(13-20)15(2)3/h5,7-13,15,18H,14H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 71621570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).