(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid

C8H13N3O2 — CID 68672112

IUPAC(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid
SMILESCC[C@](N)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-2-8(9,7(12)13)3-6-4-10-5-11-6/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyKNLKMSPZVWBGFO-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.14
Rot. Bonds4

About (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid

(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid (PubChem CID 68672112) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid
PubChem CID68672112
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid
SMILESCC[C@](N)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-2-8(9,7(12)13)3-6-4-10-5-11-6/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyKNLKMSPZVWBGFO-QMMMGPOBSA-N
XLogP0.14
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid?
The IUPAC name of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid (CID 68672112) is (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid is CC[C@](N)(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid?
The InChIKey is KNLKMSPZVWBGFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-8(9,7(12)13)3-6-4-10-5-11-6/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid?
(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid is sourced from PubChem (CID 68672112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).