(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid

C10H15NO5 — CID 90258281

IUPAC(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
SMILESCC=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-6(2)9(14)11-7(10(15)16)4-5-8(12)13/h3,7H,4-5H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyHZFYWVPJYLKABQ-ZETCQYMHSA-N
MW229.23 g/mol
LogP0.39
Rot. Bonds6

About (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid

(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid (PubChem CID 90258281) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
PubChem CID90258281
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
SMILESCC=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-6(2)9(14)11-7(10(15)16)4-5-8(12)13/h3,7H,4-5H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyHZFYWVPJYLKABQ-ZETCQYMHSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.39
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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Related Compounds

(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid (CID 90258281) is (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid is CC=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid?
The InChIKey is HZFYWVPJYLKABQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-6(2)9(14)11-7(10(15)16)4-5-8(12)13/h3,7H,4-5H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid?
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid has a molecular weight of 229.23 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid is sourced from PubChem (CID 90258281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).