(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C15H23N3O4S — CID 58416855

IUPAC(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O
InChIInChI=1S/C15H23N3O4S/c1-15(2,3)22-8-12(13(19)20)17-14(21)18(10-4-5-10)7-11-6-16-9-23-11/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyDWSZSHMZKJUXIM-LBPRGKRZSA-N
MW341.43 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 58416855) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID58416855
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O
InChIInChI=1S/C15H23N3O4S/c1-15(2,3)22-8-12(13(19)20)17-14(21)18(10-4-5-10)7-11-6-16-9-23-11/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyDWSZSHMZKJUXIM-LBPRGKRZSA-N
XLogP2.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 58416855) is (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is DWSZSHMZKJUXIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-15(2,3)22-8-12(13(19)20)17-14(21)18(10-4-5-10)7-11-6-16-9-23-11/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 58416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).