(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C16H23N5O3S — CID 59721280

IUPAC(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)O)cs1
InChIInChI=1S/C16H23N5O3S/c1-10(2)14-18-12(8-25-14)7-21(4)16(24)19-13(15(22)23)5-11-6-20(3)9-17-11/h6,8-10,13H,5,7H2,1-4H3,(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyOAFWDKDBNDWUNQ-ZDUSSCGKSA-N
MW365.46 g/mol
LogP1.84
Rot. Bonds7

About (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 59721280) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID59721280
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)O)cs1
InChIInChI=1S/C16H23N5O3S/c1-10(2)14-18-12(8-25-14)7-21(4)16(24)19-13(15(22)23)5-11-6-20(3)9-17-11/h6,8-10,13H,5,7H2,1-4H3,(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyOAFWDKDBNDWUNQ-ZDUSSCGKSA-N
XLogP1.84
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 59721280) is (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)O)cs1.
What is the InChIKey of (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is OAFWDKDBNDWUNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-10(2)14-18-12(8-25-14)7-21(4)16(24)19-13(15(22)23)5-11-6-20(3)9-17-11/h6,8-10,13H,5,7H2,1-4H3,(H,19,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 365.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59721280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).