(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid

C14H18N2O6 — CID 120614484

IUPAC(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O6/c1-2-3-6-10(14(18)19)15-13(17)9-22-12-8-5-4-7-11(12)16(20)21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyCMJJRPMSDFSPQH-JTQLQIEISA-N
MW310.31 g/mol
LogP1.73
Rot. Bonds9

About (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid

(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid (PubChem CID 120614484) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
PubChem CID120614484
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O6/c1-2-3-6-10(14(18)19)15-13(17)9-22-12-8-5-4-7-11(12)16(20)21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyCMJJRPMSDFSPQH-JTQLQIEISA-N
XLogP1.73
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.73
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

4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
N-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid (CID 120614484) is (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid?
The InChIKey is CMJJRPMSDFSPQH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O6/c1-2-3-6-10(14(18)19)15-13(17)9-22-12-8-5-4-7-11(12)16(20)21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120614484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).