3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride

C20H23ClN6O6 — CID 71484596

IUPAC3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride
SMILESCOC(=O)c1ccc(C(CC(=O)O)NC(=O)NNC(=O)c2cccc(N=C(N)N)c2)cc1.Cl
InChIInChI=1S/C20H22N6O6.ClH/c1-32-18(30)12-7-5-11(6-8-12)15(10-16(27)28)24-20(31)26-25-17(29)13-3-2-4-14(9-13)23-19(21)22;/h2-9,15H,10H2,1H3,(H,25,29)(H,27,28)(H4,21,22,23)(H2,24,26,31);1H
InChIKeyAINKMSVEEKXFJO-UHFFFAOYSA-N
MW478.89 g/mol
LogP0.96
Rot. Bonds7

About 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride

3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride (PubChem CID 71484596) has the molecular formula C20H23ClN6O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride
PubChem CID71484596
Molecular FormulaC20H23ClN6O6
Molecular Weight478.89 g/mol
Exact Mass478.14
IUPAC Name3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride
SMILESCOC(=O)c1ccc(C(CC(=O)O)NC(=O)NNC(=O)c2cccc(N=C(N)N)c2)cc1.Cl
InChIInChI=1S/C20H22N6O6.ClH/c1-32-18(30)12-7-5-11(6-8-12)15(10-16(27)28)24-20(31)26-25-17(29)13-3-2-4-14(9-13)23-19(21)22;/h2-9,15H,10H2,1H3,(H,25,29)(H,27,28)(H4,21,22,23)(H2,24,26,31);1H
InChIKeyAINKMSVEEKXFJO-UHFFFAOYSA-N
XLogP0.96
TPSA198.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid
CID 101135893
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
CID 70072609
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride?
The IUPAC name of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride (CID 71484596) is 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride is COC(=O)c1ccc(C(CC(=O)O)NC(=O)NNC(=O)c2cccc(N=C(N)N)c2)cc1.Cl.
What is the InChIKey of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride?
The InChIKey is AINKMSVEEKXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6.ClH/c1-32-18(30)12-7-5-11(6-8-12)15(10-16(27)28)24-20(31)26-25-17(29)13-3-2-4-14(9-13)23-19(21)22;/h2-9,15H,10H2,1H3,(H,25,29)(H,27,28)(H4,21,22,23)(H2,24,26,31);1H.
What are the key properties of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride?
3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride has a molecular weight of 478.89 g/mol, XLogP of 0.96, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 71484596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).