2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride

C5H12ClN2O2S- — CID 5458409

IUPAC2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
SMILESNCCSCC(N)C(=O)O.[Cl-]
InChIInChI=1S/C5H12N2O2S.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/p-1
InChIKeyCVHKULVNPGAEQM-UHFFFAOYSA-M
MW199.68 g/mol
LogP-3.91
Rot. Bonds5

About 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride

2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride (PubChem CID 5458409) has the molecular formula C5H12ClN2O2S- and a molecular weight of 199.68 g/mol. Its IUPAC name is 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride.

Molecular Properties

Compound Name2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
PubChem CID5458409
Molecular FormulaC5H12ClN2O2S-
Molecular Weight199.68 g/mol
Exact Mass199.03
IUPAC Name2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
SMILESNCCSCC(N)C(=O)O.[Cl-]
InChIInChI=1S/C5H12N2O2S.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/p-1
InChIKeyCVHKULVNPGAEQM-UHFFFAOYSA-M
XLogP-3.91
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
CID 91826515
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride?
The IUPAC name of 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride (CID 5458409) is 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride.
What is the SMILES notation for 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride?
The canonical SMILES for 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride is NCCSCC(N)C(=O)O.[Cl-].
What is the InChIKey of 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride?
The InChIKey is CVHKULVNPGAEQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12N2O2S.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/p-1.
What are the key properties of 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride?
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride has a molecular weight of 199.68 g/mol, XLogP of -3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride is sourced from PubChem (CID 5458409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).