(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid

C22H26Cl2N2O4S — CID 53302909

IUPAC(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid
SMILESC[C@@H]1COC[C@H](C)C1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C22H26Cl2N2O4S/c1-12-9-30-10-13(2)16(12)6-14(7-20(27)28)21(29)26(3)22-25-19(11-31-22)17-8-15(23)4-5-18(17)24/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,27,28)/t12-,13+,14-,16?/m1/s1
InChIKeyNOHUKTPIUBUDNC-MHRDGSLOSA-N
MW485.43 g/mol
LogP5.48
Rot. Bonds7

About (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid

(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid (PubChem CID 53302909) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid
PubChem CID53302909
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid
SMILESC[C@@H]1COC[C@H](C)C1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C22H26Cl2N2O4S/c1-12-9-30-10-13(2)16(12)6-14(7-20(27)28)21(29)26(3)22-25-19(11-31-22)17-8-15(23)4-5-18(17)24/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,27,28)/t12-,13+,14-,16?/m1/s1
InChIKeyNOHUKTPIUBUDNC-MHRDGSLOSA-N
XLogP5.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53302678
3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 67209412
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210017
4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67393018
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
(3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67392291
(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid
CID 53302462
4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67210391
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
CID 67209599
(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 53302792
4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67209589

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid (CID 53302909) is (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid is C[C@@H]1COC[C@H](C)C1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2cc(Cl)ccc2Cl)cs1.
What is the InChIKey of (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid?
The InChIKey is NOHUKTPIUBUDNC-MHRDGSLOSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-12-9-30-10-13(2)16(12)6-14(7-20(27)28)21(29)26(3)22-25-19(11-31-22)17-8-15(23)4-5-18(17)24/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,27,28)/t12-,13+,14-,16?/m1/s1.
What are the key properties of (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid?
(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid has a molecular weight of 485.43 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 53302909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).