(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid

C8H13N3O2 — CID 83193799

IUPAC(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1cncn1C)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-6(8(12)13)10-4-7-3-9-5-11(7)2/h3,5-6,10H,4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyGQVDWZHYDHSRHV-LURJTMIESA-N
MW183.21 g/mol
LogP-0.02
Rot. Bonds4

About (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid

(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid (PubChem CID 83193799) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
PubChem CID83193799
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1cncn1C)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-6(8(12)13)10-4-7-3-9-5-11(7)2/h3,5-6,10H,4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyGQVDWZHYDHSRHV-LURJTMIESA-N
XLogP-0.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]propanamide
CID 63002220
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
2-cyclopropyl-2-[(3-methylimidazol-4-yl)methylamino]acetic acid
CID 66116524
2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
CID 66117929
(2S)-2-[(3-cyclopropylimidazol-4-yl)methylamino]propanoic acid
CID 83194284
2-[(3-methylimidazol-4-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112690593
2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 62998061
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 104980400
(2S)-2-[(2,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
CID 83194398
2-[(3-methylimidazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 62999572
3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 166253816
2-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 61499577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid (CID 83193799) is (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid is C[C@H](NCc1cncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The InChIKey is GQVDWZHYDHSRHV-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(8(12)13)10-4-7-3-9-5-11(7)2/h3,5-6,10H,4H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid has a molecular weight of 183.21 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 83193799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).