(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid

C7H11N3O2 — CID 66118491

IUPAC(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1[C@@H](N)CC(=O)O
InChIInChI=1S/C7H11N3O2/c1-10-4-9-3-6(10)5(8)2-7(11)12/h3-5H,2,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyKPXZHGSVPBCQDU-YFKPBYRVSA-N
MW169.18 g/mol
LogP-0.11
Rot. Bonds3

About (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid

(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 66118491) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID66118491
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1[C@@H](N)CC(=O)O
InChIInChI=1S/C7H11N3O2/c1-10-4-9-3-6(10)5(8)2-7(11)12/h3-5H,2,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyKPXZHGSVPBCQDU-YFKPBYRVSA-N
XLogP-0.11
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid (CID 66118491) is (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid is Cn1cncc1[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is KPXZHGSVPBCQDU-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-4-9-3-6(10)5(8)2-7(11)12/h3-5H,2,8H2,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid?
(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66118491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).