4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate

C26H38N2O6 — CID 160525484

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccccc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C26H38N2O6/c1-25(2,3)34-22(30)17-19(23(31)33-4)16-21(29)20(15-18-11-7-5-8-12-18)28-24(32)26(27)13-9-6-10-14-26/h5,7-8,11-12,19-20H,6,9-10,13-17,27H2,1-4H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyAJUQTYCYTLAEOR-PMACEKPBSA-N
MW474.60 g/mol
LogP2.86
Rot. Bonds10

About 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate (PubChem CID 160525484) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate
PubChem CID160525484
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccccc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C26H38N2O6/c1-25(2,3)34-22(30)17-19(23(31)33-4)16-21(29)20(15-18-11-7-5-8-12-18)28-24(32)26(27)13-9-6-10-14-26/h5,7-8,11-12,19-20H,6,9-10,13-17,27H2,1-4H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyAJUQTYCYTLAEOR-PMACEKPBSA-N
XLogP2.86
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate
CID 158703503
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate (CID 160525484) is 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccccc1)NC(=O)C1(N)CCCCC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate?
The InChIKey is AJUQTYCYTLAEOR-PMACEKPBSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-25(2,3)34-22(30)17-19(23(31)33-4)16-21(29)20(15-18-11-7-5-8-12-18)28-24(32)26(27)13-9-6-10-14-26/h5,7-8,11-12,19-20H,6,9-10,13-17,27H2,1-4H3,(H,28,32)/t19-,20-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate has a molecular weight of 474.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate is sourced from PubChem (CID 160525484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).