(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid

C9H15NO4 — CID 107833074

IUPAC(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(/C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-6(2)8(12)10-5-7(11)9(13)14/h4,7,11H,3,5H2,1-2H3,(H,10,12)(H,13,14)/b6-4-/t7-/m0/s1
InChIKeyNJJLNTJKAFCMHT-NGAMADIESA-N
MW201.22 g/mol
LogP-0.10
Rot. Bonds5

About (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid (PubChem CID 107833074) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid
PubChem CID107833074
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(/C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-6(2)8(12)10-5-7(11)9(13)14/h4,7,11H,3,5H2,1-2H3,(H,10,12)(H,13,14)/b6-4-/t7-/m0/s1
InChIKeyNJJLNTJKAFCMHT-NGAMADIESA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.10
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-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid (CID 107833074) is (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid is CC/C=C(/C)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid?
The InChIKey is NJJLNTJKAFCMHT-NGAMADIESA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-6(2)8(12)10-5-7(11)9(13)14/h4,7,11H,3,5H2,1-2H3,(H,10,12)(H,13,14)/b6-4-/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[(Z)-2-methylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 107833074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).