2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid

C28H41N5O10S — CID 10439118

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(NC(=O)OCCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H27NO8S.C6H14N4O2/c1-3-29-20(21(24)25)15-17-6-10-18(11-7-17)23-22(26)30-14-4-5-16-8-12-19(13-9-16)31-32(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyGFIAJLDSXDVRJF-UHFFFAOYSA-N
MW639.73 g/mol
LogP1.69
Rot. Bonds17

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid (PubChem CID 10439118) has the molecular formula C28H41N5O10S and a molecular weight of 639.73 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
PubChem CID10439118
Molecular FormulaC28H41N5O10S
Molecular Weight639.73 g/mol
Exact Mass639.26
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(NC(=O)OCCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H27NO8S.C6H14N4O2/c1-3-29-20(21(24)25)15-17-6-10-18(11-7-17)23-22(26)30-14-4-5-16-8-12-19(13-9-16)31-32(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyGFIAJLDSXDVRJF-UHFFFAOYSA-N
XLogP1.69
TPSA255.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87619098
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid
CID 87871881
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10167926
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
CID 69204841
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid (CID 10439118) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid is CCOC(Cc1ccc(NC(=O)OCCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid?
The InChIKey is GFIAJLDSXDVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S.C6H14N4O2/c1-3-29-20(21(24)25)15-17-6-10-18(11-7-17)23-22(26)30-14-4-5-16-8-12-19(13-9-16)31-32(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid has a molecular weight of 639.73 g/mol, XLogP of 1.69, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 10439118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).