butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

C17H27N3O4S — CID 87431564

IUPACbutyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)[C@H](CC=O)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIInChI=1S/C17H27N3O4S/c1-5-6-9-24-16(22)14(7-8-21)19-17(23)20(4)10-13-11-25-15(18-13)12(2)3/h8,11-12,14H,5-7,9-10H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyKXRHNPZLSOMCGW-AWEZNQCLSA-N
MW369.49 g/mol
LogP2.71
Rot. Bonds10

About butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (PubChem CID 87431564) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
PubChem CID87431564
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Namebutyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)[C@H](CC=O)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIInChI=1S/C17H27N3O4S/c1-5-6-9-24-16(22)14(7-8-21)19-17(23)20(4)10-13-11-25-15(18-13)12(2)3/h8,11-12,14H,5-7,9-10H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyKXRHNPZLSOMCGW-AWEZNQCLSA-N
XLogP2.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 118297816
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
CID 90705945
1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 89111494
benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 159495612
benzyl (2R)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 155032363
3-[(Z)-2-aminoethenyl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 70837873
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea
CID 89111464
bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate
CID 90259459

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The IUPAC name of butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (CID 87431564) is butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.
What is the SMILES notation for butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The canonical SMILES for butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is CCCCOC(=O)[C@H](CC=O)NC(=O)N(C)Cc1csc(C(C)C)n1.
What is the InChIKey of butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The InChIKey is KXRHNPZLSOMCGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-5-6-9-24-16(22)14(7-8-21)19-17(23)20(4)10-13-11-25-15(18-13)12(2)3/h8,11-12,14H,5-7,9-10H2,1-4H3,(H,19,23)/t14-/m0/s1.
What are the key properties of butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate has a molecular weight of 369.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 87431564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).