ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid

C36H53N3O9 — CID 67934595

IUPACditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H36N2O5.C17H17NO4/c1-12(2)11-13(20)16(23)21-14(17(24)26-19(6,7)8)9-10-15(22)25-18(3,4)5;19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h12-14H,9-11,20H2,1-8H3,(H,21,23);1-10,15H,11-12H2,(H,18,21)(H,19,20)
InChIKeyMXDJKDXEVHGIDZ-UHFFFAOYSA-N
MW671.83 g/mol
LogP4.92
Rot. Bonds14

About ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid

ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67934595) has the molecular formula C36H53N3O9 and a molecular weight of 671.83 g/mol. Its IUPAC name is ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nameditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67934595
Molecular FormulaC36H53N3O9
Molecular Weight671.83 g/mol
Exact Mass671.38
IUPAC Nameditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H36N2O5.C17H17NO4/c1-12(2)11-13(20)16(23)21-14(17(24)26-19(6,7)8)9-10-15(22)25-18(3,4)5;19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h12-14H,9-11,20H2,1-8H3,(H,21,23);1-10,15H,11-12H2,(H,18,21)(H,19,20)
InChIKeyMXDJKDXEVHGIDZ-UHFFFAOYSA-N
XLogP4.92
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.83
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
CID 90876921
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
CID 67335724
CID 67335724
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67934595) is ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)CC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is MXDJKDXEVHGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5.C17H17NO4/c1-12(2)11-13(20)16(23)21-14(17(24)26-19(6,7)8)9-10-15(22)25-18(3,4)5;19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h12-14H,9-11,20H2,1-8H3,(H,21,23);1-10,15H,11-12H2,(H,18,21)(H,19,20).
What are the key properties of ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid?
ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 671.83 g/mol, XLogP of 4.92, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67934595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).