3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid

C19H24N2O4S — CID 18313823

IUPAC3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C19H24N2O4S/c1-13(2)10-16(18-20-11-15(26-18)8-9-17(22)23)21-19(24)25-12-14-6-4-3-5-7-14/h3-7,11,13,16H,8-10,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXCPHERWUYVLFCY-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.17
Rot. Bonds9

About 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 18313823) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID18313823
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C19H24N2O4S/c1-13(2)10-16(18-20-11-15(26-18)8-9-17(22)23)21-19(24)25-12-14-6-4-3-5-7-14/h3-7,11,13,16H,8-10,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXCPHERWUYVLFCY-UHFFFAOYSA-N
XLogP4.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
CID 70089189
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate
CID 18508000
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid (CID 18313823) is 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid is CC(C)CC(NC(=O)OCc1ccccc1)c1ncc(CCC(=O)O)s1.
What is the InChIKey of 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is XCPHERWUYVLFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13(2)10-16(18-20-11-15(26-18)8-9-17(22)23)21-19(24)25-12-14-6-4-3-5-7-14/h3-7,11,13,16H,8-10,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 18313823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).