(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid

C12H17N3O4 — CID 120964560

IUPAC(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)4-9(12(16)17)14-11-5-8(3)10(6-13-11)15(18)19/h5-7,9H,4H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyPHQZZROCGBVXJT-VIFPVBQESA-N
MW267.29 g/mol
LogP2.21
Rot. Bonds6

About (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid

(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid (PubChem CID 120964560) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
PubChem CID120964560
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)4-9(12(16)17)14-11-5-8(3)10(6-13-11)15(18)19/h5-7,9H,4H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyPHQZZROCGBVXJT-VIFPVBQESA-N
XLogP2.21
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
1-N,1-N,4-trimethyl-2-N-(4-methyl-5-nitro-2-pyridinyl)pentane-1,2-diamine
CID 79173449
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
CID 83269466
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid (CID 120964560) is (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid?
The InChIKey is PHQZZROCGBVXJT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)4-9(12(16)17)14-11-5-8(3)10(6-13-11)15(18)19/h5-7,9H,4H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid is sourced from PubChem (CID 120964560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).