(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

C19H29N3O5 — CID 7592033

IUPAC(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-4-6-7-14(5-2)12-20-17(19(24)25)11-18(23)21-16-10-15(22(26)27)9-8-13(16)3/h8-10,14,17,20H,4-7,11-12H2,1-3H3,(H,21,23)(H,24,25)/t14-,17-/m0/s1
InChIKeyLZVKCQWEOXLAKJ-YOEHRIQHSA-N
MW379.46 g/mol
LogP3.49
Rot. Bonds12

About (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 7592033) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
PubChem CID7592033
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-4-6-7-14(5-2)12-20-17(19(24)25)11-18(23)21-16-10-15(22(26)27)9-8-13(16)3/h8-10,14,17,20H,4-7,11-12H2,1-3H3,(H,21,23)(H,24,25)/t14-,17-/m0/s1
InChIKeyLZVKCQWEOXLAKJ-YOEHRIQHSA-N
XLogP3.49
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591783
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592007
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 7592033) is (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is CCCC[C@H](CC)CN[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is LZVKCQWEOXLAKJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-4-6-7-14(5-2)12-20-17(19(24)25)11-18(23)21-16-10-15(22(26)27)9-8-13(16)3/h8-10,14,17,20H,4-7,11-12H2,1-3H3,(H,21,23)(H,24,25)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7592033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).