(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid

C6H12N2O4S — CID 21076480

IUPAC(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid
SMILESC[C@H](NSN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-3(5(9)10)7-13-8-4(2)6(11)12/h3-4,7-8H,1-2H3,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyHKXHYVZTWAXGPQ-IMJSIDKUSA-N
MW208.24 g/mol
LogP-0.32
Rot. Bonds6

About (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid

(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid (PubChem CID 21076480) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid
PubChem CID21076480
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid
SMILESC[C@H](NSN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-3(5(9)10)7-13-8-4(2)6(11)12/h3-4,7-8H,1-2H3,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyHKXHYVZTWAXGPQ-IMJSIDKUSA-N
XLogP-0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid (CID 21076480) is (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid is C[C@H](NSN[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid?
The InChIKey is HKXHYVZTWAXGPQ-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H12N2O4S/c1-3(5(9)10)7-13-8-4(2)6(11)12/h3-4,7-8H,1-2H3,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid?
(2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid has a molecular weight of 208.24 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxyethyl]amino]sulfanylamino]propanoic acid is sourced from PubChem (CID 21076480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).