(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid

C28H37N5O8S — CID 87871881

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid
SMILESCOC(Cc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C22H23NO6S.C6H14N4O2/c1-28-21(22(24)25)12-15-4-8-19(9-5-15)23-14-16-3-6-18-13-20(29-30(2,26)27)10-7-17(18)11-16;7-4(5(11)12)2-1-3-10-6(8)9/h3-11,13,21,23H,12,14H2,1-2H3,(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyQZCYNCVZVFQEER-VWMHFEHESA-N
MW603.70 g/mol
LogP1.88
Rot. Bonds14

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid (PubChem CID 87871881) has the molecular formula C28H37N5O8S and a molecular weight of 603.70 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid
PubChem CID87871881
Molecular FormulaC28H37N5O8S
Molecular Weight603.70 g/mol
Exact Mass603.24
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid
SMILESCOC(Cc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C22H23NO6S.C6H14N4O2/c1-28-21(22(24)25)12-15-4-8-19(9-5-15)23-14-16-3-6-18-13-20(29-30(2,26)27)10-7-17(18)11-16;7-4(5(11)12)2-1-3-10-6(8)9/h3-11,13,21,23H,12,14H2,1-2H3,(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyQZCYNCVZVFQEER-VWMHFEHESA-N
XLogP1.88
TPSA229.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
CID 10439118
[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87619098
[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate
CID 89367085
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
CID 10256494
(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
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid
CID 18610693
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
CID 121440262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid (CID 87871881) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid is COC(Cc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid?
The InChIKey is QZCYNCVZVFQEER-VWMHFEHESA-N. The full InChI is InChI=1S/C22H23NO6S.C6H14N4O2/c1-28-21(22(24)25)12-15-4-8-19(9-5-15)23-14-16-3-6-18-13-20(29-30(2,26)27)10-7-17(18)11-16;7-4(5(11)12)2-1-3-10-6(8)9/h3-11,13,21,23H,12,14H2,1-2H3,(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid has a molecular weight of 603.70 g/mol, XLogP of 1.88, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 87871881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).