(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid

C9H14N2O4 — CID 139812838

IUPAC(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-4-7(12)10-5(2)8(13)11-6(3)9(14)15/h4-6H,1H2,2-3H3,(H,10,12)(H,11,13)(H,14,15)/t5-,6-/m0/s1/i1D/b4-1+
InChIKeySXUMBJHPLXKXIN-AQTLLSLJSA-N
MW215.23 g/mol
LogP-0.73
Rot. Bonds5

About (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid (PubChem CID 139812838) has the molecular formula C9H14N2O4 and a molecular weight of 215.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid
PubChem CID139812838
Molecular FormulaC9H14N2O4
Molecular Weight215.23 g/mol
Exact Mass215.10
IUPAC Name(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-4-7(12)10-5(2)8(13)11-6(3)9(14)15/h4-6H,1H2,2-3H3,(H,10,12)(H,11,13)(H,14,15)/t5-,6-/m0/s1/i1D/b4-1+
InChIKeySXUMBJHPLXKXIN-AQTLLSLJSA-N
XLogP-0.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid (CID 139812838) is (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid is [2H]/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid?
The InChIKey is SXUMBJHPLXKXIN-AQTLLSLJSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-4-7(12)10-5(2)8(13)11-6(3)9(14)15/h4-6H,1H2,2-3H3,(H,10,12)(H,11,13)(H,14,15)/t5-,6-/m0/s1/i1D/b4-1+.
What are the key properties of (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid has a molecular weight of 215.23 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3-deuterioprop-2-enoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 139812838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).