(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid

C15H21N3O5 — CID 122050918

IUPAC(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
SMILESCC(C)NC(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-8(2)13(15(20)21)17-11-6-5-10(7-12(11)18(22)23)14(19)16-9(3)4/h5-9,13,17H,1-4H3,(H,16,19)(H,20,21)/t13-/m1/s1
InChIKeyOMWWAUWYUJHWDD-CYBMUJFWSA-N
MW323.35 g/mol
LogP2.25
Rot. Bonds7

About (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid

(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid (PubChem CID 122050918) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
PubChem CID122050918
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
SMILESCC(C)NC(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-8(2)13(15(20)21)17-11-6-5-10(7-12(11)18(22)23)14(19)16-9(3)4/h5-9,13,17H,1-4H3,(H,16,19)(H,20,21)/t13-/m1/s1
InChIKeyOMWWAUWYUJHWDD-CYBMUJFWSA-N
XLogP2.25
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.25
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

4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
CID 120964597
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid (CID 122050918) is (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid is CC(C)NC(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid?
The InChIKey is OMWWAUWYUJHWDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-8(2)13(15(20)21)17-11-6-5-10(7-12(11)18(22)23)14(19)16-9(3)4/h5-9,13,17H,1-4H3,(H,16,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid?
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid is sourced from PubChem (CID 122050918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).