(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C16H23ClN2O3 — CID 122099900

IUPAC(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1c(C)cc(C)cc1Cl)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-5-10(3)15(16(21)22)18-8-13(20)19-14-11(4)6-9(2)7-12(14)17/h6-7,10,15,18H,5,8H2,1-4H3,(H,19,20)(H,21,22)/t10-,15-/m0/s1
InChIKeyAWVQFIINESUQGQ-BONVTDFDSA-N
MW326.82 g/mol
LogP2.98
Rot. Bonds7

About (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099900) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099900
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1c(C)cc(C)cc1Cl)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-5-10(3)15(16(21)22)18-8-13(20)19-14-11(4)6-9(2)7-12(14)17/h6-7,10,15,18H,5,8H2,1-4H3,(H,19,20)(H,21,22)/t10-,15-/m0/s1
InChIKeyAWVQFIINESUQGQ-BONVTDFDSA-N
XLogP2.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
N-(2-chloro-4,6-dimethylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9391703
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-chloro-4,6-dimethylphenyl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 16598723
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]butanamide
CID 112998242
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099900) is (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1c(C)cc(C)cc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is AWVQFIINESUQGQ-BONVTDFDSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-5-10(3)15(16(21)22)18-8-13(20)19-14-11(4)6-9(2)7-12(14)17/h6-7,10,15,18H,5,8H2,1-4H3,(H,19,20)(H,21,22)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 326.82 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).