[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C23H33ClN4O4S — CID 68547652

IUPAC[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCc1cc(C(=O)/N=c2\sccn2COC(=O)[C@@H](N)C(C)C)ccc1NC(=O)CC(C)(C)C.Cl
InChIInChI=1S/C23H32N4O4S.ClH/c1-14(2)19(24)21(30)31-13-27-9-10-32-22(27)26-20(29)16-7-8-17(15(3)11-16)25-18(28)12-23(4,5)6;/h7-11,14,19H,12-13,24H2,1-6H3,(H,25,28);1H/b26-22-;/t19-;/m0./s1
InChIKeyYAYQXBANBOHDMB-IJLFMOTLSA-N
MW497.06 g/mol
LogP3.88
Rot. Bonds7

About [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 68547652) has the molecular formula C23H33ClN4O4S and a molecular weight of 497.06 g/mol. Its IUPAC name is [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID68547652
Molecular FormulaC23H33ClN4O4S
Molecular Weight497.06 g/mol
Exact Mass496.19
IUPAC Name[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCc1cc(C(=O)/N=c2\sccn2COC(=O)[C@@H](N)C(C)C)ccc1NC(=O)CC(C)(C)C.Cl
InChIInChI=1S/C23H32N4O4S.ClH/c1-14(2)19(24)21(30)31-13-27-9-10-32-22(27)26-20(29)16-7-8-17(15(3)11-16)25-18(28)12-23(4,5)6;/h7-11,14,19H,12-13,24H2,1-6H3,(H,25,28);1H/b26-22-;/t19-;/m0./s1
InChIKeyYAYQXBANBOHDMB-IJLFMOTLSA-N
XLogP3.88
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 68547887
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
4-(4-aminobutanoylamino)-3-methyl-N-propan-2-ylbenzamide
CID 119300432
4-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-3-(propan-2-ylsulfamoyl)benzamide
CID 29473495
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
3-methyl-N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 86821541
4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
CID 61178927

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 68547652) is [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is Cc1cc(C(=O)/N=c2\sccn2COC(=O)[C@@H](N)C(C)C)ccc1NC(=O)CC(C)(C)C.Cl.
What is the InChIKey of [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is YAYQXBANBOHDMB-IJLFMOTLSA-N. The full InChI is InChI=1S/C23H32N4O4S.ClH/c1-14(2)19(24)21(30)31-13-27-9-10-32-22(27)26-20(29)16-7-8-17(15(3)11-16)25-18(28)12-23(4,5)6;/h7-11,14,19H,12-13,24H2,1-6H3,(H,25,28);1H/b26-22-;/t19-;/m0./s1.
What are the key properties of [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 497.06 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 68547652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).