(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid

C9H16N2O3 — CID 87982997

IUPAC(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid
SMILESC/C=C/C(=O)N(N)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-7(12)11(10)8(6(2)3)9(13)14/h4-6,8H,10H2,1-3H3,(H,13,14)/b5-4+/t8-/m0/s1
InChIKeyDEYRJKCZKKGYTL-ZJELKQJVSA-N
MW200.24 g/mol
LogP0.37
Rot. Bonds4

About (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 87982997) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID87982997
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid
SMILESC/C=C/C(=O)N(N)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-7(12)11(10)8(6(2)3)9(13)14/h4-6,8H,10H2,1-3H3,(H,13,14)/b5-4+/t8-/m0/s1
InChIKeyDEYRJKCZKKGYTL-ZJELKQJVSA-N
XLogP0.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid
CID 87982999
Methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate
CID 118686896
(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid
CID 166830019
2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-3,3-dimethylbutanoic acid
CID 176105600
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 61136916
(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid (CID 87982997) is (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid is C/C=C/C(=O)N(N)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is DEYRJKCZKKGYTL-ZJELKQJVSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-7(12)11(10)8(6(2)3)9(13)14/h4-6,8H,10H2,1-3H3,(H,13,14)/b5-4+/t8-/m0/s1.
What are the key properties of (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87982997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).