(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid

C19H29ClN2O3 — CID 7591783

IUPAC(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C19H29ClN2O3/c1-4-6-7-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-15(20)9-8-13(16)3/h8-10,14,17,21H,4-7,11-12H2,1-3H3,(H,22,23)(H,24,25)/t14-,17-/m0/s1
InChIKeyXSCNERKRSDZAAY-YOEHRIQHSA-N
MW368.91 g/mol
LogP4.24
Rot. Bonds11

About (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid

(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid (PubChem CID 7591783) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
PubChem CID7591783
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C19H29ClN2O3/c1-4-6-7-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-15(20)9-8-13(16)3/h8-10,14,17,21H,4-7,11-12H2,1-3H3,(H,22,23)(H,24,25)/t14-,17-/m0/s1
InChIKeyXSCNERKRSDZAAY-YOEHRIQHSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591781
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
N-(5-chloro-2-methylphenyl)-2-(2-ethylhexylamino)acetamide
CID 103601419
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592007
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
N-(5-amino-2-methylphenyl)-3-ethylheptanamide;hydrochloride
CID 120568529
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid (CID 7591783) is (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid is CCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The InChIKey is XSCNERKRSDZAAY-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-4-6-7-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-15(20)9-8-13(16)3/h8-10,14,17,21H,4-7,11-12H2,1-3H3,(H,22,23)(H,24,25)/t14-,17-/m0/s1.
What are the key properties of (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid has a molecular weight of 368.91 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).