(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid

C14H18N2O5S — CID 120614559

IUPAC(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-2-3-4-12(14(18)19)15-13(17)9-22-11-7-5-10(6-8-11)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyNBOPOVNBMHFKIR-LBPRGKRZSA-N
MW326.37 g/mol
LogP2.45
Rot. Bonds9

About (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid

(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 120614559) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID120614559
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-2-3-4-12(14(18)19)15-13(17)9-22-11-7-5-10(6-8-11)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyNBOPOVNBMHFKIR-LBPRGKRZSA-N
XLogP2.45
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.45
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-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
2-[[2-(6-nitroimidazo[1,2-a]pyridin-2-yl)acetyl]amino]hexanoic acid
CID 82032789
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid (CID 120614559) is (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is NBOPOVNBMHFKIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-2-3-4-12(14(18)19)15-13(17)9-22-11-7-5-10(6-8-11)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid?
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 326.37 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 120614559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).