4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid

C14H19N3O4S — CID 122079330

IUPAC4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
SMILESNC(=O)CCSc1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19N3O4S/c15-12(18)7-9-22-11-5-2-1-4-10(11)17-14(21)16-8-3-6-13(19)20/h1-2,4-5H,3,6-9H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLJARGYXESRFGAK-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.64
Rot. Bonds9

About 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid

4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid (PubChem CID 122079330) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
PubChem CID122079330
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
SMILESNC(=O)CCSc1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19N3O4S/c15-12(18)7-9-22-11-5-2-1-4-10(11)17-14(21)16-8-3-6-13(19)20/h1-2,4-5H,3,6-9H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLJARGYXESRFGAK-UHFFFAOYSA-N
XLogP1.64
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122086894
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide
CID 146125457

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid (CID 122079330) is 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid is NC(=O)CCSc1ccccc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid?
The InChIKey is LJARGYXESRFGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c15-12(18)7-9-22-11-5-2-1-4-10(11)17-14(21)16-8-3-6-13(19)20/h1-2,4-5H,3,6-9H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid?
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122079330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).