ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate

C15H24N4O3 — CID 54063362

IUPACethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NCc1ccccc1O
InChIInChI=1S/C15H24N4O3/c1-2-22-14(21)12(7-5-9-18-15(16)17)19-10-11-6-3-4-8-13(11)20/h3-4,6,8,12,19-20H,2,5,7,9-10H2,1H3,(H4,16,17,18)/t12-/m0/s1
InChIKeyMBHFFTYIVFXXJQ-LBPRGKRZSA-N
MW308.38 g/mol
LogP0.47
Rot. Bonds9

About ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate

ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate (PubChem CID 54063362) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
PubChem CID54063362
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NCc1ccccc1O
InChIInChI=1S/C15H24N4O3/c1-2-22-14(21)12(7-5-9-18-15(16)17)19-10-11-6-3-4-8-13(11)20/h3-4,6,8,12,19-20H,2,5,7,9-10H2,1H3,(H4,16,17,18)/t12-/m0/s1
InChIKeyMBHFFTYIVFXXJQ-LBPRGKRZSA-N
XLogP0.47
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
2-[(2-hydroxyphenyl)methylamino]-3-methoxypropanamide
CID 115774727
ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 21155720
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(ethylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 11725379
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate?
The IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate (CID 54063362) is ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate?
The canonical SMILES for ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate is CCOC(=O)[C@H](CCCN=C(N)N)NCc1ccccc1O.
What is the InChIKey of ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate?
The InChIKey is MBHFFTYIVFXXJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-2-22-14(21)12(7-5-9-18-15(16)17)19-10-11-6-3-4-8-13(11)20/h3-4,6,8,12,19-20H,2,5,7,9-10H2,1H3,(H4,16,17,18)/t12-/m0/s1.
What are the key properties of ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate?
ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate has a molecular weight of 308.38 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate is sourced from PubChem (CID 54063362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).