[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate

C15H21N3O4S — CID 167147307

IUPAC[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
SMILESNC(=O)NCCCCC(=O)Nc1ccc(COC(=O)CS)cc1
InChIInChI=1S/C15H21N3O4S/c16-15(21)17-8-2-1-3-13(19)18-12-6-4-11(5-7-12)9-22-14(20)10-23/h4-7,23H,1-3,8-10H2,(H,18,19)(H3,16,17,21)
InChIKeyOASOEYMQCPZEBZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.44
Rot. Bonds9

About [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate (PubChem CID 167147307) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate.

Molecular Properties

Compound Name[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
PubChem CID167147307
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
SMILESNC(=O)NCCCCC(=O)Nc1ccc(COC(=O)CS)cc1
InChIInChI=1S/C15H21N3O4S/c16-15(21)17-8-2-1-3-13(19)18-12-6-4-11(5-7-12)9-22-14(20)10-23/h4-7,23H,1-3,8-10H2,(H,18,19)(H3,16,17,21)
InChIKeyOASOEYMQCPZEBZ-UHFFFAOYSA-N
XLogP1.44
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(carbamoylamino)-N-(4-phenylmethoxyphenyl)pentanamide
CID 9034708
5-(carbamoylamino)-N-(4-iodophenyl)pentanamide
CID 29404469
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
CID 142369611
5-(carbamoylamino)-N-(4-propan-2-ylphenyl)pentanamide
CID 35019095
[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859164
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
7-amino-N-[4-[(carbamoylamino)methyl]phenyl]heptanamide;hydrochloride
CID 119757592
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate
CID 163974356

Frequently Asked Questions

What is the IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate?
The IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate (CID 167147307) is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate.
What is the SMILES notation for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate?
The canonical SMILES for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate is NC(=O)NCCCCC(=O)Nc1ccc(COC(=O)CS)cc1.
What is the InChIKey of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate?
The InChIKey is OASOEYMQCPZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c16-15(21)17-8-2-1-3-13(19)18-12-6-4-11(5-7-12)9-22-14(20)10-23/h4-7,23H,1-3,8-10H2,(H,18,19)(H3,16,17,21).
What are the key properties of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate?
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate has a molecular weight of 339.42 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate is sourced from PubChem (CID 167147307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).