methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

C13H19N3O3S — CID 59721293

IUPACmethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)OC
InChIInChI=1S/C13H19N3O3S/c1-3-11(12(17)19-2)15-13(18)16(9-4-5-9)7-10-6-14-8-20-10/h6,8-9,11H,3-5,7H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyDBKCGSUKFVUOAD-NSHDSACASA-N
MW297.38 g/mol
LogP1.77
Rot. Bonds6

About methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (PubChem CID 59721293) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
PubChem CID59721293
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)OC
InChIInChI=1S/C13H19N3O3S/c1-3-11(12(17)19-2)15-13(18)16(9-4-5-9)7-10-6-14-8-20-10/h6,8-9,11H,3-5,7H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyDBKCGSUKFVUOAD-NSHDSACASA-N
XLogP1.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (CID 59721293) is methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is CC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The InChIKey is DBKCGSUKFVUOAD-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-11(12(17)19-2)15-13(18)16(9-4-5-9)7-10-6-14-8-20-10/h6,8-9,11H,3-5,7H2,1-2H3,(H,15,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate has a molecular weight of 297.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is sourced from PubChem (CID 59721293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).