2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid

C27H34N4O13 — CID 86346120

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIInChI=1S/C21H20O11.C6H14N4O2/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t13?,16-,17-,18+,19-,21+;/m0./s1
InChIKeyGMOMYICKTUQNIL-CCSRXLMKSA-N
MW622.58 g/mol
LogP-1.47
Rot. Bonds9

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid (PubChem CID 86346120) has the molecular formula C27H34N4O13 and a molecular weight of 622.58 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
PubChem CID86346120
Molecular FormulaC27H34N4O13
Molecular Weight622.58 g/mol
Exact Mass622.21
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIInChI=1S/C21H20O11.C6H14N4O2/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t13?,16-,17-,18+,19-,21+;/m0./s1
InChIKeyGMOMYICKTUQNIL-CCSRXLMKSA-N
XLogP-1.47
TPSA310.93 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 5-1.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

(2S,3S,4S,5R)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91153677
potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
CID 86345481
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163020605
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 71728355
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6451088
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46208682
methyl (2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062613
5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91538397
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 5319853
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51521813

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid (CID 86346120) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)O.O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is GMOMYICKTUQNIL-CCSRXLMKSA-N. The full InChI is InChI=1S/C21H20O11.C6H14N4O2/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t13?,16-,17-,18+,19-,21+;/m0./s1.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 622.58 g/mol, XLogP of -1.47, 9 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 86346120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).