(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid

C6H12ClNO2S — CID 150236814

IUPAC(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](NCl)C(=O)O
InChIInChI=1S/C6H12ClNO2S/c1-2-11-4-3-5(8-7)6(9)10/h5,8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyFWRMXMVSZQVUIA-YFKPBYRVSA-N
MW197.69 g/mol
LogP1.33
Rot. Bonds6

About (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid

(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid (PubChem CID 150236814) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
PubChem CID150236814
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Name(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](NCl)C(=O)O
InChIInChI=1S/C6H12ClNO2S/c1-2-11-4-3-5(8-7)6(9)10/h5,8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyFWRMXMVSZQVUIA-YFKPBYRVSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
(2R)-2-(chloroamino)butanoic acid
CID 101181560
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
CID 116504388
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777993
2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
CID 108783530
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid (CID 150236814) is (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid is CCSCC[C@H](NCl)C(=O)O.
What is the InChIKey of (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid?
The InChIKey is FWRMXMVSZQVUIA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12ClNO2S/c1-2-11-4-3-5(8-7)6(9)10/h5,8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid?
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid has a molecular weight of 197.69 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 150236814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).