(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid

C6H9NO3 — CID 139775909

IUPAC(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-3-5(8)7-4(2)6(9)10/h3-4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1/i1D/b3-1+
InChIKeyPPRBGMXQDAMDAB-PSMXKPCISA-N
MW144.15 g/mol
LogP-0.24
Rot. Bonds3

About (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid

(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid (PubChem CID 139775909) has the molecular formula C6H9NO3 and a molecular weight of 144.15 g/mol. Its IUPAC name is (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
PubChem CID139775909
Molecular FormulaC6H9NO3
Molecular Weight144.15 g/mol
Exact Mass144.06
IUPAC Name(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-3-5(8)7-4(2)6(9)10/h3-4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1/i1D/b3-1+
InChIKeyPPRBGMXQDAMDAB-PSMXKPCISA-N
XLogP-0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
CID 139812822
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
CID 54215539
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-(ethenylcarbamoylamino)propanoic acid
CID 108909097
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid
CID 103791135
2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
CID 139812844
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-(2-methylsulfanylpropanoylamino)propanoic acid
CID 22950848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid (CID 139775909) is (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid is [2H]/C=C/C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid?
The InChIKey is PPRBGMXQDAMDAB-PSMXKPCISA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-5(8)7-4(2)6(9)10/h3-4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1/i1D/b3-1+.
What are the key properties of (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid?
(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid has a molecular weight of 144.15 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 139775909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).