(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid

C16H27N3O3S — CID 126762297

IUPAC(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C1NC(CN(C(=O)N[C@H](C(=O)O)C(C)C)C2CC2)=CS1
InChIInChI=1S/C16H27N3O3S/c1-9(2)13(15(20)21)18-16(22)19(12-5-6-12)7-11-8-23-14(17-11)10(3)4/h8-10,12-14,17H,5-7H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyRWUJCJXYQZOVLC-LSLKUGRBSA-N
MW341.48 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 126762297) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid
PubChem CID126762297
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C1NC(CN(C(=O)N[C@H](C(=O)O)C(C)C)C2CC2)=CS1
InChIInChI=1S/C16H27N3O3S/c1-9(2)13(15(20)21)18-16(22)19(12-5-6-12)7-11-8-23-14(17-11)10(3)4/h8-10,12-14,17H,5-7H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyRWUJCJXYQZOVLC-LSLKUGRBSA-N
XLogP2.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid (CID 126762297) is (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid is CC(C)C1NC(CN(C(=O)N[C@H](C(=O)O)C(C)C)C2CC2)=CS1.
What is the InChIKey of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is RWUJCJXYQZOVLC-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-9(2)13(15(20)21)18-16(22)19(12-5-6-12)7-11-8-23-14(17-11)10(3)4/h8-10,12-14,17H,5-7H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 341.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 126762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).