(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid

C16H27N3O4 — CID 54262573

IUPAC(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C16H27N3O4/c1-9(2)8-10(11(20)15(22)23)14(21)19-12(16(3,4)5)13-17-6-7-18-13/h6-7,9-12,20H,8H2,1-5H3,(H,17,18)(H,19,21)(H,22,23)/t10-,11+,12-/m1/s1
InChIKeyRENXQKLPVYGXQB-GRYCIOLGSA-N
MW325.41 g/mol
LogP1.72
Rot. Bonds7

About (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid

(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid (PubChem CID 54262573) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid
PubChem CID54262573
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C16H27N3O4/c1-9(2)8-10(11(20)15(22)23)14(21)19-12(16(3,4)5)13-17-6-7-18-13/h6-7,9-12,20H,8H2,1-5H3,(H,17,18)(H,19,21)(H,22,23)/t10-,11+,12-/m1/s1
InChIKeyRENXQKLPVYGXQB-GRYCIOLGSA-N
XLogP1.72
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid (CID 54262573) is (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid is CC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)(C)C)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is RENXQKLPVYGXQB-GRYCIOLGSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-9(2)8-10(11(20)15(22)23)14(21)19-12(16(3,4)5)13-17-6-7-18-13/h6-7,9-12,20H,8H2,1-5H3,(H,17,18)(H,19,21)(H,22,23)/t10-,11+,12-/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid?
(2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[[(1S)-1-(1H-imidazol-2-yl)-2,2-dimethylpropyl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 54262573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).