4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride

C13H20ClN3O2S — CID 119317704

IUPAC4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C13H19N3O2S.ClH/c14-8-3-6-13(18)16-10-4-1-2-5-11(10)19-9-7-12(15)17;/h1-2,4-5H,3,6-9,14H2,(H2,15,17)(H,16,18);1H
InChIKeySDHYACPWVDCWHA-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.75
Rot. Bonds8

About 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride

4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride (PubChem CID 119317704) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
PubChem CID119317704
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C13H19N3O2S.ClH/c14-8-3-6-13(18)16-10-4-1-2-5-11(10)19-9-7-12(15)17;/h1-2,4-5H,3,6-9,14H2,(H2,15,17)(H,16,18);1H
InChIKeySDHYACPWVDCWHA-UHFFFAOYSA-N
XLogP1.75
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-thiophen-2-ylbutanamide
CID 56826258
4-amino-N-(2-phenylsulfanylphenyl)butanamide
CID 61253617
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
7-amino-N-(2-propan-2-ylsulfanylphenyl)heptanamide
CID 119797982
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-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride (CID 119317704) is 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride is Cl.NCCCC(=O)Nc1ccccc1SCCC(N)=O.
What is the InChIKey of 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride?
The InChIKey is SDHYACPWVDCWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.ClH/c14-8-3-6-13(18)16-10-4-1-2-5-11(10)19-9-7-12(15)17;/h1-2,4-5H,3,6-9,14H2,(H2,15,17)(H,16,18);1H.
What are the key properties of 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride?
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride has a molecular weight of 317.84 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride is sourced from PubChem (CID 119317704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).