N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate

C15H18N3O5S- — CID 59294796

IUPACN-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
SMILESO=C(CNCCNC(=O)CSC(=O)c1ccccc1)CNC(=O)[O-]
InChIInChI=1S/C15H19N3O5S/c19-12(9-18-15(22)23)8-16-6-7-17-13(20)10-24-14(21)11-4-2-1-3-5-11/h1-5,16,18H,6-10H2,(H,17,20)(H,22,23)/p-1
InChIKeyHQAIKAQLACRZNT-UHFFFAOYSA-M
MW352.39 g/mol
LogP-1.23
Rot. Bonds10

About N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate

N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate (PubChem CID 59294796) has the molecular formula C15H18N3O5S- and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate.

Molecular Properties

Compound NameN-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
PubChem CID59294796
Molecular FormulaC15H18N3O5S-
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC NameN-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
SMILESO=C(CNCCNC(=O)CSC(=O)c1ccccc1)CNC(=O)[O-]
InChIInChI=1S/C15H19N3O5S/c19-12(9-18-15(22)23)8-16-6-7-17-13(20)10-24-14(21)11-4-2-1-3-5-11/h1-5,16,18H,6-10H2,(H,17,20)(H,22,23)/p-1
InChIKeyHQAIKAQLACRZNT-UHFFFAOYSA-M
XLogP-1.23
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 88657381
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 144727349
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
CID 158374603
S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
CID 118604279
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-[2-(hydroxymethylamino)ethyl]benzamide
CID 89240823
S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
CID 139759617
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate?
The IUPAC name of N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate (CID 59294796) is N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate.
What is the SMILES notation for N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate?
The canonical SMILES for N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate is O=C(CNCCNC(=O)CSC(=O)c1ccccc1)CNC(=O)[O-].
What is the InChIKey of N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate?
The InChIKey is HQAIKAQLACRZNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N3O5S/c19-12(9-18-15(22)23)8-16-6-7-17-13(20)10-24-14(21)11-4-2-1-3-5-11/h1-5,16,18H,6-10H2,(H,17,20)(H,22,23)/p-1.
What are the key properties of N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate?
N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of -1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate is sourced from PubChem (CID 59294796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).