(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid

C8H13NO3 — CID 59423813

IUPAC(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-5-7(8(11)12)9(3)6(2)10/h4,7H,1,5H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyGBMNCLOLNBBKGV-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.49
Rot. Bonds4

About (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid

(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid (PubChem CID 59423813) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid
PubChem CID59423813
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-5-7(8(11)12)9(3)6(2)10/h4,7H,1,5H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyGBMNCLOLNBBKGV-ZETCQYMHSA-N
XLogP0.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.49
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-[acetyl(methyl)amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid (CID 59423813) is (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid is C=CC[C@@H](C(=O)O)N(C)C(C)=O.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid?
The InChIKey is GBMNCLOLNBBKGV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-7(8(11)12)9(3)6(2)10/h4,7H,1,5H2,2-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid?
(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]pent-4-enoic acid is sourced from PubChem (CID 59423813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).