benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate

C44H69N3O8 — CID 158558955

IUPACbenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)CC(CNC(=O)C(C)(C)CC(=O)OCc1ccccc1)C(C)(C)C.CC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C
InChIInChI=1S/C25H39NO5.C19H30N2O3/c1-23(2,3)19(14-20(27)31-24(4,5)6)16-26-22(29)25(7,8)15-21(28)30-17-18-12-10-9-11-13-18;1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h9-13,19H,14-17H2,1-8H3,(H,26,29);6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t;15-/m.1/s1
InChIKeyHQQIZMKSAMHXTR-DYYGGQLPSA-N
MW768.05 g/mol
LogP7.29
Rot. Bonds16

About benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate

benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate (PubChem CID 158558955) has the molecular formula C44H69N3O8 and a molecular weight of 768.05 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate
PubChem CID158558955
Molecular FormulaC44H69N3O8
Molecular Weight768.05 g/mol
Exact Mass767.51
IUPAC Namebenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)CC(CNC(=O)C(C)(C)CC(=O)OCc1ccccc1)C(C)(C)C.CC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C
InChIInChI=1S/C25H39NO5.C19H30N2O3/c1-23(2,3)19(14-20(27)31-24(4,5)6)16-26-22(29)25(7,8)15-21(28)30-17-18-12-10-9-11-13-18;1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h9-13,19H,14-17H2,1-8H3,(H,26,29);6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t;15-/m.1/s1
InChIKeyHQQIZMKSAMHXTR-DYYGGQLPSA-N
XLogP7.29
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.05
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
CID 58301914
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate?
The IUPAC name of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate (CID 158558955) is benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate.
What is the SMILES notation for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate?
The canonical SMILES for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate is CC(C)(C)OC(=O)CC(CNC(=O)C(C)(C)CC(=O)OCc1ccccc1)C(C)(C)C.CC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C.
What is the InChIKey of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate?
The InChIKey is HQQIZMKSAMHXTR-DYYGGQLPSA-N. The full InChI is InChI=1S/C25H39NO5.C19H30N2O3/c1-23(2,3)19(14-20(27)31-24(4,5)6)16-26-22(29)25(7,8)15-21(28)30-17-18-12-10-9-11-13-18;1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h9-13,19H,14-17H2,1-8H3,(H,26,29);6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t;15-/m.1/s1.
What are the key properties of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate?
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate has a molecular weight of 768.05 g/mol, XLogP of 7.29, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158558955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).