methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate

C22H26N2O4 — CID 67997651

IUPACmethyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-27-21(25)20(24-16-18-10-4-2-5-11-18)14-8-9-15-23-22(26)28-17-19-12-6-3-7-13-19/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3,(H,23,26)/b24-16+/t20-/m0/s1
InChIKeyDFLGVLSAROKFTL-WEKPXBEKSA-N
MW382.46 g/mol
LogP3.74
Rot. Bonds10

About methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 67997651) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID67997651
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-27-21(25)20(24-16-18-10-4-2-5-11-18)14-8-9-15-23-22(26)28-17-19-12-6-3-7-13-19/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3,(H,23,26)/b24-16+/t20-/m0/s1
InChIKeyDFLGVLSAROKFTL-WEKPXBEKSA-N
XLogP3.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(6-methylheptyl)carbamate
CID 59918495
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate (CID 67997651) is methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is DFLGVLSAROKFTL-WEKPXBEKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-21(25)20(24-16-18-10-4-2-5-11-18)14-8-9-15-23-22(26)28-17-19-12-6-3-7-13-19/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3,(H,23,26)/b24-16+/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 382.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 67997651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).