(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

C18H23NO4 — CID 119360111

IUPAC(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C18H23NO4/c1-11(2)17(18(22)23)19-16(21)9-8-15(20)14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1
InChIKeyYUMMTURTEKRKPA-KRWDZBQOSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds7

About (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 119360111) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID119360111
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C18H23NO4/c1-11(2)17(18(22)23)19-16(21)9-8-15(20)14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1
InChIKeyYUMMTURTEKRKPA-KRWDZBQOSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
CID 108795688
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
4-(2,3-dihydro-1H-inden-5-yl)-N-(2-hydroxypropyl)-4-oxobutanamide
CID 78856508
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 31110441
N-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 94282659
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
CID 108807119
1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
CID 120688386
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
4-oxo-4-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 108795927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 119360111) is (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YUMMTURTEKRKPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)17(18(22)23)19-16(21)9-8-15(20)14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).