(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid

C6H12N2O3S — CID 2817324

IUPAC(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
SMILESCCNC(=O)SC[C@@H](N)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-2-8-6(11)12-3-4(7)5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1
InChIKeyFDEOPFSXGJBPRR-SCSAIBSYSA-N
MW192.24 g/mol
LogP-0.14
Rot. Bonds4

About (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid

(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid (PubChem CID 2817324) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
PubChem CID2817324
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
SMILESCCNC(=O)SC[C@@H](N)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-2-8-6(11)12-3-4(7)5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1
InChIKeyFDEOPFSXGJBPRR-SCSAIBSYSA-N
XLogP-0.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 61141480
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2-aminobutanoic acid;ethane
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(2R)-2-amino-3-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
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(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
CID 11286925
(2R)-2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
CID 56624356
2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
CID 19002523
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
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CID 10798159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid (CID 2817324) is (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid is CCNC(=O)SC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid?
The InChIKey is FDEOPFSXGJBPRR-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-2-8-6(11)12-3-4(7)5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1.
What are the key properties of (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid?
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid has a molecular weight of 192.24 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid is sourced from PubChem (CID 2817324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).