2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid

C14H17N3O4S — CID 139516888

IUPAC2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILES[H]/N=C/c1ccccc1C(=O)NCCNC(=O)CSCC(=O)O
InChIInChI=1S/C14H17N3O4S/c15-7-10-3-1-2-4-11(10)14(21)17-6-5-16-12(18)8-22-9-13(19)20/h1-4,7,15H,5-6,8-9H2,(H,16,18)(H,17,21)(H,19,20)/b15-7+
InChIKeyDMKYOIJLWLMHJH-VIZOYTHASA-N
MW323.37 g/mol
LogP0.35
Rot. Bonds9

About 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139516888) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139516888
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILES[H]/N=C/c1ccccc1C(=O)NCCNC(=O)CSCC(=O)O
InChIInChI=1S/C14H17N3O4S/c15-7-10-3-1-2-4-11(10)14(21)17-6-5-16-12(18)8-22-9-13(19)20/h1-4,7,15H,5-6,8-9H2,(H,16,18)(H,17,21)(H,19,20)/b15-7+
InChIKeyDMKYOIJLWLMHJH-VIZOYTHASA-N
XLogP0.35
TPSA119.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 7784841
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3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 82032731
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
N-[2-[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]ethyl]benzamide
CID 51085850
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
2-hydroxy-N-[2-[(2-tetradec-6-enylsulfanylacetyl)amino]ethyl]benzamide
CID 71257077
N-(2-benzamidoethyl)-2-chloropyridine-3-carboxamide
CID 38202326
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139516888) is 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid is [H]/N=C/c1ccccc1C(=O)NCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DMKYOIJLWLMHJH-VIZOYTHASA-N. The full InChI is InChI=1S/C14H17N3O4S/c15-7-10-3-1-2-4-11(10)14(21)17-6-5-16-12(18)8-22-9-13(19)20/h1-4,7,15H,5-6,8-9H2,(H,16,18)(H,17,21)(H,19,20)/b15-7+.
What are the key properties of 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 323.37 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139516888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).