(2S)-2-(prop-2-enylamino)pentanedioic acid

C8H13NO4 — CID 87175234

IUPAC(2S)-2-(prop-2-enylamino)pentanedioic acid
SMILESC=CCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h2,6,9H,1,3-5H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyCYPSAIRKAMRZPT-LURJTMIESA-N
MW187.19 g/mol
LogP0.08
Rot. Bonds7

About (2S)-2-(prop-2-enylamino)pentanedioic acid

(2S)-2-(prop-2-enylamino)pentanedioic acid (PubChem CID 87175234) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-2-(prop-2-enylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enylamino)pentanedioic acid
PubChem CID87175234
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-(prop-2-enylamino)pentanedioic acid
SMILESC=CCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h2,6,9H,1,3-5H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyCYPSAIRKAMRZPT-LURJTMIESA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(prop-2-enylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(prop-2-enylamino)pentanedioic acid (CID 87175234) is (2S)-2-(prop-2-enylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(prop-2-enylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(prop-2-enylamino)pentanedioic acid is C=CCN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enylamino)pentanedioic acid?
The InChIKey is CYPSAIRKAMRZPT-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h2,6,9H,1,3-5H2,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enylamino)pentanedioic acid?
(2S)-2-(prop-2-enylamino)pentanedioic acid has a molecular weight of 187.19 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enylamino)pentanedioic acid is sourced from PubChem (CID 87175234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).