(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

C23H29FN2O4 — CID 170324192

IUPAC(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESC[C@@H](CC(=O)O)C(NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1
InChIInChI=1S/C23H29FN2O4/c1-12(10-18(28)29)21(14-6-7-14)25-17(27)11-26-16-9-8-15(13-4-5-13)20(24)19(16)23(2,3)22(26)30/h8-9,12-14,21H,4-7,10-11H2,1-3H3,(H,25,27)(H,28,29)/t12-,21?/m0/s1
InChIKeyMDBNNAHCHIUFLT-SXWUCCAISA-N
MW416.49 g/mol
LogP3.33
Rot. Bonds8

About (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 170324192) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID170324192
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESC[C@@H](CC(=O)O)C(NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1
InChIInChI=1S/C23H29FN2O4/c1-12(10-18(28)29)21(14-6-7-14)25-17(27)11-26-16-9-8-15(13-4-5-13)20(24)19(16)23(2,3)22(26)30/h8-9,12-14,21H,4-7,10-11H2,1-3H3,(H,25,27)(H,28,29)/t12-,21?/m0/s1
InChIKeyMDBNNAHCHIUFLT-SXWUCCAISA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 170377200
tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 170377198
2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
CID 170324258
(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
CID 170324114
N-[(1R)-1-cyclopropylethyl]-2-[(4S)-4-(2,6-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 94139870
N-[(1S)-1-cyclopropylethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 40748494
N-[cyclopropyl(phenyl)methyl]-2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55524395
N-[(1R)-1-cyclopropylethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 8625386
4-[[2-(5-cyclopentyl-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170376464
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 97021767
N-[(1R)-1-cyclopropylethyl]-2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8571449
(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid
CID 170324319

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 170324192) is (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is C[C@@H](CC(=O)O)C(NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1.
What is the InChIKey of (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is MDBNNAHCHIUFLT-SXWUCCAISA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-12(10-18(28)29)21(14-6-7-14)25-17(27)11-26-16-9-8-15(13-4-5-13)20(24)19(16)23(2,3)22(26)30/h8-9,12-14,21H,4-7,10-11H2,1-3H3,(H,25,27)(H,28,29)/t12-,21?/m0/s1.
What are the key properties of (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 170324192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).