(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid

C12H13F2NO4 — CID 104965038

IUPAC(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1F
InChIInChI=1S/C12H13F2NO4/c1-5-3-4-7(13)8(9(5)14)11(17)15-10(6(2)16)12(18)19/h3-4,6,10,16H,1-2H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1
InChIKeyMBBQIJXHUNZCBI-LDWIPMOCSA-N
MW273.24 g/mol
LogP0.84
Rot. Bonds4

About (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965038) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID104965038
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1F
InChIInChI=1S/C12H13F2NO4/c1-5-3-4-7(13)8(9(5)14)11(17)15-10(6(2)16)12(18)19/h3-4,6,10,16H,1-2H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1
InChIKeyMBBQIJXHUNZCBI-LDWIPMOCSA-N
XLogP0.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
N-benzoyl-D-alanine
CID 91514
((3-(Trifluoromethyl)benzoyl)amino)acetic acid
CID 2777432
N-benzoyl-L-alanine
CID 709778
3-Methyl-2-(phenylformamido)butanoic acid
CID 226682
N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11553489
N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11590644
N-[2-[[(2S,3S)-3-hydroxy-1-(3-methylbutylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11690536
N-Benzoyl-L-threonine methyl ester
CID 736181
N-Benzoyl-DL-alanine
CID 71002
3-Hydroxy-2-(phenylformamido)propanoic acid
CID 333801
(S)-2-(2,6-Difluoro-benzoylamino)-succinamic acid
CID 28160607

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid (CID 104965038) is (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid is Cc1ccc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1F.
What is the InChIKey of (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is MBBQIJXHUNZCBI-LDWIPMOCSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-5-3-4-7(13)8(9(5)14)11(17)15-10(6(2)16)12(18)19/h3-4,6,10,16H,1-2H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 273.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).