ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate

C26H40N2O7 — CID 86714692

IUPACditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40N2O7/c1-17(2)21(28(9)24(32)33-16-18-13-11-10-12-14-18)22(30)27-19(23(31)35-26(6,7)8)15-20(29)34-25(3,4)5/h10-14,17,19,21H,15-16H2,1-9H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyQFPRVPPFGUBCNU-FPOVZHCZSA-N
MW492.61 g/mol
LogP3.84
Rot. Bonds9

About ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate

ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate (PubChem CID 86714692) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
PubChem CID86714692
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Nameditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40N2O7/c1-17(2)21(28(9)24(32)33-16-18-13-11-10-12-14-18)22(30)27-19(23(31)35-26(6,7)8)15-20(29)34-25(3,4)5/h10-14,17,19,21H,15-16H2,1-9H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyQFPRVPPFGUBCNU-FPOVZHCZSA-N
XLogP3.84
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate (CID 86714692) is ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate is CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate?
The InChIKey is QFPRVPPFGUBCNU-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-17(2)21(28(9)24(32)33-16-18-13-11-10-12-14-18)22(30)27-19(23(31)35-26(6,7)8)15-20(29)34-25(3,4)5/h10-14,17,19,21H,15-16H2,1-9H3,(H,27,30)/t19-,21-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate?
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate has a molecular weight of 492.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate is sourced from PubChem (CID 86714692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).