(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C8H15N3O5S — CID 145455604

IUPAC(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H15N3O5S/c9-1-6(13)10-5(3-17)7(14)11-4(2-12)8(15)16/h4-5,12,17H,1-3,9H2,(H,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyQCTLGOYODITHPQ-WHFBIAKZSA-N
MW265.29 g/mol
LogP-3.08
Rot. Bonds7

About (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 145455604) has the molecular formula C8H15N3O5S and a molecular weight of 265.29 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID145455604
Molecular FormulaC8H15N3O5S
Molecular Weight265.29 g/mol
Exact Mass265.07
IUPAC Name(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H15N3O5S/c9-1-6(13)10-5(3-17)7(14)11-4(2-12)8(15)16/h4-5,12,17H,1-3,9H2,(H,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyQCTLGOYODITHPQ-WHFBIAKZSA-N
XLogP-3.08
TPSA141.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.29
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 145455604) is (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QCTLGOYODITHPQ-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H15N3O5S/c9-1-6(13)10-5(3-17)7(14)11-4(2-12)8(15)16/h4-5,12,17H,1-3,9H2,(H,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 265.29 g/mol, XLogP of -3.08, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).