2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid

C14H16N2O5S — CID 119202171

IUPAC2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CSc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H16N2O5S/c1-9(14(18)19)15(10-2-3-10)13(17)8-22-12-6-4-11(5-7-12)16(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)
InChIKeyBWAOWAOAHUXURN-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.15
Rot. Bonds7

About 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid

2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 119202171) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID119202171
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CSc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H16N2O5S/c1-9(14(18)19)15(10-2-3-10)13(17)8-22-12-6-4-11(5-7-12)16(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)
InChIKeyBWAOWAOAHUXURN-UHFFFAOYSA-N
XLogP2.15
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
2-[cyclopropyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 119202509
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid (CID 119202171) is 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)CSc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is BWAOWAOAHUXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(14(18)19)15(10-2-3-10)13(17)8-22-12-6-4-11(5-7-12)16(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 324.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 119202171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).