(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid

C7H12N2O4S — CID 54337792

IUPAC(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCS)C(=O)O
InChIInChI=1S/C7H12N2O4S/c8-5(10)3-4(7(12)13)9-6(11)1-2-14/h4,14H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1
InChIKeyTWTBYXUHVZEDKV-BYPYZUCNSA-N
MW220.25 g/mol
LogP-1.25
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid (PubChem CID 54337792) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid
PubChem CID54337792
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCS)C(=O)O
InChIInChI=1S/C7H12N2O4S/c8-5(10)3-4(7(12)13)9-6(11)1-2-14/h4,14H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1
InChIKeyTWTBYXUHVZEDKV-BYPYZUCNSA-N
XLogP-1.25
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-Acetylasparagine
CID 99715
Glycyl-L-asparagine
CID 99282
beta-L-Aspartylglycine
CID 302430
N-Succinyl Methionine
CID 448581
NoName_662
CID 306141
Methionylasparagine
CID 333467
beta-Aspartylaspartic acid
CID 274178
Ala-Asn
CID 1549441
N-(2-Amino-1-hydroxypropylidene)-4-iminohomoserine
CID 259612
Aspartylcysteine
CID 18218191
Cysteinyl-Asparagine
CID 18218192
Cysteinyl-aspartate
CID 18218193

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid (CID 54337792) is (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)CCS)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid?
The InChIKey is TWTBYXUHVZEDKV-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N2O4S/c8-5(10)3-4(7(12)13)9-6(11)1-2-14/h4,14H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid has a molecular weight of 220.25 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 54337792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).