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

C16H25N3O4S — CID 58416854

IUPACmethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)N(Cc1cncs1)C1CC1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-9-13(14(20)22-4)18-15(21)19(11-5-6-11)8-12-7-17-10-24-12/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyTXJFZUFUCHYTHV-ZDUSSCGKSA-N
MW355.46 g/mol
LogP2.17
Rot. Bonds7

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

methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 58416854) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID58416854
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Namemethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)N(Cc1cncs1)C1CC1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-9-13(14(20)22-4)18-15(21)19(11-5-6-11)8-12-7-17-10-24-12/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyTXJFZUFUCHYTHV-ZDUSSCGKSA-N
XLogP2.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 58416854) is methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)N(Cc1cncs1)C1CC1.
What is the InChIKey of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is TXJFZUFUCHYTHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-16(2,3)23-9-13(14(20)22-4)18-15(21)19(11-5-6-11)8-12-7-17-10-24-12/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 355.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 58416854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).