(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid

C7H12N2O3 — CID 141445667

IUPAC(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid
SMILESC=CC(=O)NN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-4-6(10)8-9(3)5(2)7(11)12/h4-5H,1H2,2-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyJSCFEAXFAWXBIC-YFKPBYRVSA-N
MW172.18 g/mol
LogP-0.39
Rot. Bonds4

About (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid

(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid (PubChem CID 141445667) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid
PubChem CID141445667
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid
SMILESC=CC(=O)NN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-4-6(10)8-9(3)5(2)7(11)12/h4-5H,1H2,2-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyJSCFEAXFAWXBIC-YFKPBYRVSA-N
XLogP-0.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl-(prop-2-enoylamino)amino]acetic acid
CID 141445668
(2S)-2-(2-prop-2-enoylhydrazinyl)propanoic acid
CID 141766092
2-[Amino(prop-2-enoyl)amino]propanoic acid
CID 146587027
2-(3,6-Dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid
CID 16787150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid (CID 141445667) is (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid is C=CC(=O)NN(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid?
The InChIKey is JSCFEAXFAWXBIC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-4-6(10)8-9(3)5(2)7(11)12/h4-5H,1H2,2-3H3,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid?
(2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid has a molecular weight of 172.18 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(prop-2-enoylamino)amino]propanoic acid is sourced from PubChem (CID 141445667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).