4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid

C13H15ClN2O5S — CID 120534752

IUPAC4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5S/c1-8(2-5-13(18)19)15-12(17)7-22-11-4-3-9(14)6-10(11)16(20)21/h3-4,6,8H,2,5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyPDCZXFHJAKXMDU-UHFFFAOYSA-N
MW346.79 g/mol
LogP2.71
Rot. Bonds8

About 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid

4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid (PubChem CID 120534752) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
PubChem CID120534752
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5S/c1-8(2-5-13(18)19)15-12(17)7-22-11-4-3-9(14)6-10(11)16(20)21/h3-4,6,8H,2,5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyPDCZXFHJAKXMDU-UHFFFAOYSA-N
XLogP2.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 52.71
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

N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
CID 75520770
2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
CID 75476896
5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid?
The IUPAC name of 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid (CID 120534752) is 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid?
The canonical SMILES for 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid is CC(CCC(=O)O)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid?
The InChIKey is PDCZXFHJAKXMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-8(2-5-13(18)19)15-12(17)7-22-11-4-3-9(14)6-10(11)16(20)21/h3-4,6,8H,2,5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid?
4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid has a molecular weight of 346.79 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid is sourced from PubChem (CID 120534752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).