benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate

C28H32N2O4 — CID 23385672

IUPACbenzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N2O4/c29-19-11-10-18-26(27(31)33-21-24-14-6-2-7-15-24)30(20-23-12-4-1-5-13-23)28(32)34-22-25-16-8-3-9-17-25/h1-9,12-17,26H,10-11,18-22,29H2/t26-/m0/s1
InChIKeyUKOIYCYOWBTCFS-SANMLTNESA-N
MW460.57 g/mol
LogP5.07
Rot. Bonds12

About benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate

benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate (PubChem CID 23385672) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate
PubChem CID23385672
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namebenzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N2O4/c29-19-11-10-18-26(27(31)33-21-24-14-6-2-7-15-24)30(20-23-12-4-1-5-13-23)28(32)34-22-25-16-8-3-9-17-25/h1-9,12-17,26H,10-11,18-22,29H2/t26-/m0/s1
InChIKeyUKOIYCYOWBTCFS-SANMLTNESA-N
XLogP5.07
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester(Cbz-Phe-Phe-CHO)
CID 44342482
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
(R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 87183
(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 98996
benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
Benzyl 2-[(2,2-diphenylacetyl)amino]acetate
CID 1100660
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate (CID 23385672) is benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate is NCCCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate?
The InChIKey is UKOIYCYOWBTCFS-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O4/c29-19-11-10-18-26(27(31)33-21-24-14-6-2-7-15-24)30(20-23-12-4-1-5-13-23)28(32)34-22-25-16-8-3-9-17-25/h1-9,12-17,26H,10-11,18-22,29H2/t26-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate?
benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate has a molecular weight of 460.57 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-[benzyl(phenylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 23385672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).