benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate

C22H36N3O3P — CID 58560416

IUPACbenzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate
SMILESCC(C)[C@H](CC(=O)[C@H](N)CCC/N=C(/N)CP(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H36N3O3P/c1-16(2)18(22(27)28-14-17-9-6-5-7-10-17)13-20(26)19(23)11-8-12-25-21(24)15-29(3)4/h5-7,9-10,16,18-19H,8,11-15,23H2,1-4H3,(H2,24,25)/t18-,19+/m0/s1
InChIKeySHATZDRLKYJTHW-RBUKOAKNSA-N
MW421.52 g/mol
LogP3.17
Rot. Bonds13

About benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate

benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate (PubChem CID 58560416) has the molecular formula C22H36N3O3P and a molecular weight of 421.52 g/mol. Its IUPAC name is benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate
PubChem CID58560416
Molecular FormulaC22H36N3O3P
Molecular Weight421.52 g/mol
Exact Mass421.25
IUPAC Namebenzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate
SMILESCC(C)[C@H](CC(=O)[C@H](N)CCC/N=C(/N)CP(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H36N3O3P/c1-16(2)18(22(27)28-14-17-9-6-5-7-10-17)13-20(26)19(23)11-8-12-25-21(24)15-29(3)4/h5-7,9-10,16,18-19H,8,11-15,23H2,1-4H3,(H2,24,25)/t18-,19+/m0/s1
InChIKeySHATZDRLKYJTHW-RBUKOAKNSA-N
XLogP3.17
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate
CID 58560505
benzyl (2S)-2-aminopropanoate
CID 726858
(3S,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
CID 10628000
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
CID 67865606
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18245955
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate
CID 58560231
dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
CID 175015537
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246058

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate?
The IUPAC name of benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate (CID 58560416) is benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate.
What is the SMILES notation for benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate?
The canonical SMILES for benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate is CC(C)[C@H](CC(=O)[C@H](N)CCC/N=C(/N)CP(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate?
The InChIKey is SHATZDRLKYJTHW-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H36N3O3P/c1-16(2)18(22(27)28-14-17-9-6-5-7-10-17)13-20(26)19(23)11-8-12-25-21(24)15-29(3)4/h5-7,9-10,16,18-19H,8,11-15,23H2,1-4H3,(H2,24,25)/t18-,19+/m0/s1.
What are the key properties of benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate?
benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate has a molecular weight of 421.52 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate is sourced from PubChem (CID 58560416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).