(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid

C20H21FN2O4 — CID 119367801

IUPAC(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1F
InChIInChI=1S/C20H21FN2O4/c1-12(2)10-17(24)22-16-9-8-14(11-15(16)21)19(25)23-18(20(26)27)13-6-4-3-5-7-13/h3-9,11-12,18H,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m1/s1
InChIKeyKONAXXJLESRYJR-GOSISDBHSA-N
MW372.40 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid

(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid (PubChem CID 119367801) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
PubChem CID119367801
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1F
InChIInChI=1S/C20H21FN2O4/c1-12(2)10-17(24)22-16-9-8-14(11-15(16)21)19(25)23-18(20(26)27)13-6-4-3-5-7-13/h3-9,11-12,18H,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m1/s1
InChIKeyKONAXXJLESRYJR-GOSISDBHSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640
N-[4-(2,4-difluoroanilino)-4-oxobutan-2-yl]benzamide
CID 51195160
2-[(3-bromo-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 103790488
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119605802
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid (CID 119367801) is (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid is CC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1F.
What is the InChIKey of (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid?
The InChIKey is KONAXXJLESRYJR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-12(2)10-17(24)22-16-9-8-14(11-15(16)21)19(25)23-18(20(26)27)13-6-4-3-5-7-13/h3-9,11-12,18H,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m1/s1.
What are the key properties of (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid?
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid has a molecular weight of 372.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119367801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).