(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid

C12H16N2O3 — CID 157157210

IUPAC(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CC1(N)C=CC=CC1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-2-10(15)14-9(11(16)17)8-12(13)6-4-3-5-7-12/h2-6,9H,1,7-8,13H2,(H,14,15)(H,16,17)/t9-,12?/m0/s1
InChIKeyWJYKZJZEXOFJHM-QHGLUPRGSA-N
MW236.27 g/mol
LogP0.35
Rot. Bonds5

About (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid

(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid (PubChem CID 157157210) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
PubChem CID157157210
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CC1(N)C=CC=CC1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-2-10(15)14-9(11(16)17)8-12(13)6-4-3-5-7-12/h2-6,9H,1,7-8,13H2,(H,14,15)(H,16,17)/t9-,12?/m0/s1
InChIKeyWJYKZJZEXOFJHM-QHGLUPRGSA-N
XLogP0.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.35
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)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid (CID 157157210) is (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)N[C@@H](CC1(N)C=CC=CC1)C(=O)O.
What is the InChIKey of (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is WJYKZJZEXOFJHM-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-10(15)14-9(11(16)17)8-12(13)6-4-3-5-7-12/h2-6,9H,1,7-8,13H2,(H,14,15)(H,16,17)/t9-,12?/m0/s1.
What are the key properties of (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid?
(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 157157210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).