(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid

C24H32N2O6S — CID 58632820

IUPAC(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H32N2O6S/c1-15(2)11-18(21(27)28)26-19(22(29)31-14-32-23(30)24(3,4)5)12-17-13-33-20(25-17)16-9-7-6-8-10-16/h6-10,13,15,18-19,26H,11-12,14H2,1-5H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyKBKWFBYISITPII-OALUTQOASA-N
MW476.60 g/mol
LogP3.90
Rot. Bonds11

About (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 58632820) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
PubChem CID58632820
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H32N2O6S/c1-15(2)11-18(21(27)28)26-19(22(29)31-14-32-23(30)24(3,4)5)12-17-13-33-20(25-17)16-9-7-6-8-10-16/h6-10,13,15,18-19,26H,11-12,14H2,1-5H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyKBKWFBYISITPII-OALUTQOASA-N
XLogP3.90
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate
CID 23572898
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
CID 23572949
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 70412017
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid
CID 70506980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid (CID 58632820) is (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)OCOC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is KBKWFBYISITPII-OALUTQOASA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-15(2)11-18(21(27)28)26-19(22(29)31-14-32-23(30)24(3,4)5)12-17-13-33-20(25-17)16-9-7-6-8-10-16/h6-10,13,15,18-19,26H,11-12,14H2,1-5H3,(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 476.60 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).