(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid

C15H19N3O5 — CID 119368655

IUPAC(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H19N3O5/c1-8(2)13(15(20)21)17-14(19)9-3-6-11(16-10-4-5-10)12(7-9)18(22)23/h3,6-8,10,13,16H,4-5H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyAOQXMOHDEZKBON-CYBMUJFWSA-N
MW321.33 g/mol
LogP2.01
Rot. Bonds7

About (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid (PubChem CID 119368655) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
PubChem CID119368655
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H19N3O5/c1-8(2)13(15(20)21)17-14(19)9-3-6-11(16-10-4-5-10)12(7-9)18(22)23/h3,6-8,10,13,16H,4-5H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyAOQXMOHDEZKBON-CYBMUJFWSA-N
XLogP2.01
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.01
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

3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196636
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid (CID 119368655) is (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is AOQXMOHDEZKBON-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-8(2)13(15(20)21)17-14(19)9-3-6-11(16-10-4-5-10)12(7-9)18(22)23/h3,6-8,10,13,16H,4-5H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).