(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid

C22H21FN4O6 — CID 6851122

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/t15-/m0/s1
InChIKeyIGUYXYURIISSQA-HNNXBMFYSA-N
MW456.43 g/mol
LogP1.54
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid (PubChem CID 6851122) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid
PubChem CID6851122
Molecular FormulaC22H21FN4O6
Molecular Weight456.43 g/mol
Exact Mass456.14
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/t15-/m0/s1
InChIKeyIGUYXYURIISSQA-HNNXBMFYSA-N
XLogP1.54
TPSA181.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
CID 42639668
(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 75490950
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3607683
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
CID 4220125
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid
CID 89219295

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid (CID 6851122) is (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid?
The InChIKey is IGUYXYURIISSQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid has a molecular weight of 456.43 g/mol, XLogP of 1.54, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 6851122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).