(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid

C15H20N2O7 — CID 119364743

IUPAC(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H20N2O7/c1-8(2)5-10(15(19)20)16-14(18)9-6-11(17(21)22)13(24-4)12(7-9)23-3/h6-8,10H,5H2,1-4H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyDQQSIKLGQNWTKI-SNVBAGLBSA-N
MW340.33 g/mol
LogP1.84
Rot. Bonds8

About (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119364743) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
PubChem CID119364743
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H20N2O7/c1-8(2)5-10(15(19)20)16-14(18)9-6-11(17(21)22)13(24-4)12(7-9)23-3/h6-8,10H,5H2,1-4H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyDQQSIKLGQNWTKI-SNVBAGLBSA-N
XLogP1.84
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid (CID 119364743) is (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid is COc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is DQQSIKLGQNWTKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-8(2)5-10(15(19)20)16-14(18)9-6-11(17(21)22)13(24-4)12(7-9)23-3/h6-8,10H,5H2,1-4H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).