(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid

C9H13NO2 — CID 21145175

IUPAC(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid
SMILESC[C@H](NC1=CCC=CC1)C(=O)O
InChIInChI=1S/C9H13NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyYNCQWHHTRSDISV-ZETCQYMHSA-N
MW167.21 g/mol
LogP1.28
Rot. Bonds3

About (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid

(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid (PubChem CID 21145175) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid
PubChem CID21145175
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid
SMILESC[C@H](NC1=CCC=CC1)C(=O)O
InChIInChI=1S/C9H13NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyYNCQWHHTRSDISV-ZETCQYMHSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
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-(cyclohexa-1,4-dien-1-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid (CID 21145175) is (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid is C[C@H](NC1=CCC=CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid?
The InChIKey is YNCQWHHTRSDISV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid?
(2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexa-1,4-dien-1-ylamino)propanoic acid is sourced from PubChem (CID 21145175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).