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

C18H22N2O4S — CID 118184175

IUPAC2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc([C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C18H22N2O4S/c1-11(2)15(14-9-19-16(25-14)12(3)17(21)22)20-18(23)24-10-13-7-5-4-6-8-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,23)(H,21,22)/t12?,15-/m0/s1
InChIKeyQQZHJKXNWUWNFP-CVRLYYSRSA-N
MW362.45 g/mol
LogP3.95
Rot. Bonds7

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

2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 118184175) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID118184175
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc([C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C18H22N2O4S/c1-11(2)15(14-9-19-16(25-14)12(3)17(21)22)20-18(23)24-10-13-7-5-4-6-8-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,23)(H,21,22)/t12?,15-/m0/s1
InChIKeyQQZHJKXNWUWNFP-CVRLYYSRSA-N
XLogP3.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.95
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
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid
CID 118184276
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid (CID 118184175) is 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid is CC(C(=O)O)c1ncc([C@@H](NC(=O)OCc2ccccc2)C(C)C)s1.
What is the InChIKey of 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is QQZHJKXNWUWNFP-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11(2)15(14-9-19-16(25-14)12(3)17(21)22)20-18(23)24-10-13-7-5-4-6-8-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,23)(H,21,22)/t12?,15-/m0/s1.
What are the key properties of 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid?
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 118184175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).