(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid

C13H17IN2O4 — CID 122037084

IUPAC(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cc(I)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-8(2)3-12(13(17)18)15-7-9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,15H,3,7H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyYDQKDGSKRXVVRA-LBPRGKRZSA-N
MW392.19 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid

(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 122037084) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
PubChem CID122037084
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Name(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cc(I)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-8(2)3-12(13(17)18)15-7-9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,15H,3,7H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyYDQKDGSKRXVVRA-LBPRGKRZSA-N
XLogP2.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
(2S)-2-[(4,6-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71353902
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
CID 120510088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid (CID 122037084) is (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1cc(I)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is YDQKDGSKRXVVRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-8(2)3-12(13(17)18)15-7-9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,15H,3,7H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 392.19 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122037084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).