[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate

C30H34ClN3O10 — CID 134232059

IUPAC[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)N[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(OC)no1)C(C)C
InChIInChI=1S/C30H34ClN3O10/c1-17(2)26(33-30(39)41-4)29(38)43-16-42-28(37)23(35)14-22(32-27(36)24-15-25(40-3)34-44-24)12-18-8-10-19(11-9-18)20-6-5-7-21(31)13-20/h5-11,13,15,17,22-23,26,35H,12,14,16H2,1-4H3,(H,32,36)(H,33,39)/t22-,23-,26+/m1/s1
InChIKeyWIDNXOWALHSJDR-PLXFJCCSSA-N
MW632.07 g/mol
LogP3.52
Rot. Bonds14

About [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate

[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate (PubChem CID 134232059) has the molecular formula C30H34ClN3O10 and a molecular weight of 632.07 g/mol. Its IUPAC name is [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate.

Molecular Properties

Compound Name[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate
PubChem CID134232059
Molecular FormulaC30H34ClN3O10
Molecular Weight632.07 g/mol
Exact Mass631.19
IUPAC Name[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)N[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(OC)no1)C(C)C
InChIInChI=1S/C30H34ClN3O10/c1-17(2)26(33-30(39)41-4)29(38)43-16-42-28(37)23(35)14-22(32-27(36)24-15-25(40-3)34-44-24)12-18-8-10-19(11-9-18)20-6-5-7-21(31)13-20/h5-11,13,15,17,22-23,26,35H,12,14,16H2,1-4H3,(H,32,36)(H,33,39)/t22-,23-,26+/m1/s1
InChIKeyWIDNXOWALHSJDR-PLXFJCCSSA-N
XLogP3.52
TPSA175.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate
CID 159759847
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoyl]oxymethyl (2S)-5-chloro-2-(methoxycarbonylamino)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxy-3-methylpentanoate
CID 163707674
[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
CID 159693888
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
CID 118311599
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735
acetyloxymethyl (2R,4R)-4-[[4-amino-4-(2-fluorophenyl)-2-oxobut-3-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 148629232

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate?
The IUPAC name of [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate (CID 134232059) is [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate.
What is the SMILES notation for [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate?
The canonical SMILES for [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate is COC(=O)N[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(OC)no1)C(C)C.
What is the InChIKey of [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate?
The InChIKey is WIDNXOWALHSJDR-PLXFJCCSSA-N. The full InChI is InChI=1S/C30H34ClN3O10/c1-17(2)26(33-30(39)41-4)29(38)43-16-42-28(37)23(35)14-22(32-27(36)24-15-25(40-3)34-44-24)12-18-8-10-19(11-9-18)20-6-5-7-21(31)13-20/h5-11,13,15,17,22-23,26,35H,12,14,16H2,1-4H3,(H,32,36)(H,33,39)/t22-,23-,26+/m1/s1.
What are the key properties of [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate?
[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate has a molecular weight of 632.07 g/mol, XLogP of 3.52, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 134232059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).