(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid

C10H17NO3 — CID 58153238

IUPAC(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C(=O)C(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-6-11(8(4)10(13)14)9(12)7(2)3/h5,7-8H,1,6H2,2-4H3,(H,13,14)/t8-/m0/s1
InChIKeyWYZNZQKPPVVYIV-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid

(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid (PubChem CID 58153238) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid
PubChem CID58153238
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C(=O)C(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-6-11(8(4)10(13)14)9(12)7(2)3/h5,7-8H,1,6H2,2-4H3,(H,13,14)/t8-/m0/s1
InChIKeyWYZNZQKPPVVYIV-QMMMGPOBSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid (CID 58153238) is (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid is C=CCN(C(=O)C(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is WYZNZQKPPVVYIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-11(8(4)10(13)14)9(12)7(2)3/h5,7-8H,1,6H2,2-4H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid?
(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 58153238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).