(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid

C15H20N4O4S — CID 68811306

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C15H20N4O4S/c1-15(2,3)23-14(22)18-12(13(20)21)4-10-6-19(8-17-10)7-11-5-16-9-24-11/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyQYZKZRISJIWZRM-LBPRGKRZSA-N
MW352.42 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (PubChem CID 68811306) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
PubChem CID68811306
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C15H20N4O4S/c1-15(2,3)23-14(22)18-12(13(20)21)4-10-6-19(8-17-10)7-11-5-16-9-24-11/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyQYZKZRISJIWZRM-LBPRGKRZSA-N
XLogP1.91
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (CID 68811306) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The InChIKey is QYZKZRISJIWZRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-15(2,3)23-14(22)18-12(13(20)21)4-10-6-19(8-17-10)7-11-5-16-9-24-11/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid has a molecular weight of 352.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 68811306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).