tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate

C34H51N3O6 — CID 57029548

IUPACtert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
SMILESCC(C)C[C@H](CN(CC(=O)OC(C)(C)C)C[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H51N3O6/c1-25(2)18-29(35-32(39)41-23-27-14-10-8-11-15-27)20-37(22-31(38)43-34(5,6)7)21-30(19-26(3)4)36-33(40)42-24-28-16-12-9-13-17-28/h8-17,25-26,29-30H,18-24H2,1-7H3,(H,35,39)(H,36,40)/t29-,30+
InChIKeyCDFULBILWOKDKN-RNPORBBMSA-N
MW597.80 g/mol
LogP6.31
Rot. Bonds16

About tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate

tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate (PubChem CID 57029548) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
PubChem CID57029548
Molecular FormulaC34H51N3O6
Molecular Weight597.80 g/mol
Exact Mass597.38
IUPAC Nametert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
SMILESCC(C)C[C@H](CN(CC(=O)OC(C)(C)C)C[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H51N3O6/c1-25(2)18-29(35-32(39)41-23-27-14-10-8-11-15-27)20-37(22-31(38)43-34(5,6)7)21-30(19-26(3)4)36-33(40)42-24-28-16-12-9-13-17-28/h8-17,25-26,29-30H,18-24H2,1-7H3,(H,35,39)(H,36,40)/t29-,30+
InChIKeyCDFULBILWOKDKN-RNPORBBMSA-N
XLogP6.31
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate with MolForge

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Related Compounds

(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate (CID 57029548) is tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate is CC(C)C[C@H](CN(CC(=O)OC(C)(C)C)C[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate?
The InChIKey is CDFULBILWOKDKN-RNPORBBMSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-25(2)18-29(35-32(39)41-23-27-14-10-8-11-15-27)20-37(22-31(38)43-34(5,6)7)21-30(19-26(3)4)36-33(40)42-24-28-16-12-9-13-17-28/h8-17,25-26,29-30H,18-24H2,1-7H3,(H,35,39)(H,36,40)/t29-,30+.
What are the key properties of tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate?
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate has a molecular weight of 597.80 g/mol, XLogP of 6.31, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate is sourced from PubChem (CID 57029548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).