4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid

C22H23N5O9 — CID 155107269

IUPAC4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N5O9/c23-21(24)26-14-5-3-13(4-6-14)20(33)36-15-7-1-12(2-8-15)11-35-22(34)27-16(9-17(28)29)19(32)25-10-18(30)31/h1-8,16H,9-11H2,(H,25,32)(H,27,34)(H,28,29)(H,30,31)(H4,23,24,26)
InChIKeyCDNCCGBRYIVXQX-UHFFFAOYSA-N
MW501.45 g/mol
LogP0.08
Rot. Bonds11

About 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid

4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid (PubChem CID 155107269) has the molecular formula C22H23N5O9 and a molecular weight of 501.45 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
PubChem CID155107269
Molecular FormulaC22H23N5O9
Molecular Weight501.45 g/mol
Exact Mass501.15
IUPAC Name4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N5O9/c23-21(24)26-14-5-3-13(4-6-14)20(33)36-15-7-1-12(2-8-15)11-35-22(34)27-16(9-17(28)29)19(32)25-10-18(30)31/h1-8,16H,9-11H2,(H,25,32)(H,27,34)(H,28,29)(H,30,31)(H4,23,24,26)
InChIKeyCDNCCGBRYIVXQX-UHFFFAOYSA-N
XLogP0.08
TPSA232.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[12-[[3-carboxy-2-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 155093392
(3S)-4-[12-[[3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 148764169
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
[4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57038359

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid (CID 155107269) is 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is CDNCCGBRYIVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O9/c23-21(24)26-14-5-3-13(4-6-14)20(33)36-15-7-1-12(2-8-15)11-35-22(34)27-16(9-17(28)29)19(32)25-10-18(30)31/h1-8,16H,9-11H2,(H,25,32)(H,27,34)(H,28,29)(H,30,31)(H4,23,24,26).
What are the key properties of 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid?
4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 501.45 g/mol, XLogP of 0.08, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155107269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).