3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

C10H14N2O3 — CID 22809971

IUPAC3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1
InChIInChI=1S/C10H14N2O3/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15)/t6-,8?/m0/s1
InChIKeyYMLFQJCPNIDMCM-UUEFVBAFSA-N
MW210.23 g/mol
LogP-0.21
Rot. Bonds3

About 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 22809971) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID22809971
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1
InChIInChI=1S/C10H14N2O3/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15)/t6-,8?/m0/s1
InChIKeyYMLFQJCPNIDMCM-UUEFVBAFSA-N
XLogP-0.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (CID 22809971) is 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is C[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1.
What is the InChIKey of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is YMLFQJCPNIDMCM-UUEFVBAFSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15)/t6-,8?/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 22809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).