(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid

C6H12N2O3S — CID 87664921

IUPAC(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
SMILESCC(=O)C(N)SC[C@@H](N)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-3(9)5(8)12-2-4(7)6(10)11/h4-5H,2,7-8H2,1H3,(H,10,11)/t4-,5?/m1/s1
InChIKeyQGVFBJXHHBYEKD-CNZKWPKMSA-N
MW192.24 g/mol
LogP-0.99
Rot. Bonds5

About (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid

(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid (PubChem CID 87664921) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
PubChem CID87664921
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
SMILESCC(=O)C(N)SC[C@@H](N)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-3(9)5(8)12-2-4(7)6(10)11/h4-5H,2,7-8H2,1H3,(H,10,11)/t4-,5?/m1/s1
InChIKeyQGVFBJXHHBYEKD-CNZKWPKMSA-N
XLogP-0.99
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
2-amino-3-(1-aminopropan-2-ylsulfanyl)propanoic acid;molecular iodine
CID 159887720
(2R)-2-amino-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 165347808
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid (CID 87664921) is (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid is CC(=O)C(N)SC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid?
The InChIKey is QGVFBJXHHBYEKD-CNZKWPKMSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-3(9)5(8)12-2-4(7)6(10)11/h4-5H,2,7-8H2,1H3,(H,10,11)/t4-,5?/m1/s1.
What are the key properties of (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid?
(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid has a molecular weight of 192.24 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 87664921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).