(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid

C14H18N2O6 — CID 120615208

IUPAC(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-2-3-7-12(14(18)19)15-13(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8,12H,2-3,7,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyWYUCDMKWXVRJIW-LBPRGKRZSA-N
MW310.31 g/mol
LogP1.73
Rot. Bonds9

About (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid

(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid (PubChem CID 120615208) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
PubChem CID120615208
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-2-3-7-12(14(18)19)15-13(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8,12H,2-3,7,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyWYUCDMKWXVRJIW-LBPRGKRZSA-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

2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 115735196
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid (CID 120615208) is (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid?
The InChIKey is WYUCDMKWXVRJIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-2-3-7-12(14(18)19)15-13(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8,12H,2-3,7,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(3-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-(3-nitrophenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120615208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).