5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride

C16H25ClN4O4 — CID 20832923

IUPAC5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
SMILESCl.NC(N)=NCCCC(N)C(=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H24N4O4.ClH/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10;/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20);1H
InChIKeyJBDPEPZHJGYZFT-UHFFFAOYSA-N
MW372.85 g/mol
LogP0.40
Rot. Bonds10

About 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride

5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride (PubChem CID 20832923) has the molecular formula C16H25ClN4O4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride.

Molecular Properties

Compound Name5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
PubChem CID20832923
Molecular FormulaC16H25ClN4O4
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Name5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
SMILESCl.NC(N)=NCCCC(N)C(=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H24N4O4.ClH/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10;/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20);1H
InChIKeyJBDPEPZHJGYZFT-UHFFFAOYSA-N
XLogP0.40
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18218669
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18240954
2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18218649
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22651343
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145453981
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71346991
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid
CID 174891048
2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950847
(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 145453973

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride?
The IUPAC name of 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride (CID 20832923) is 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride.
What is the SMILES notation for 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride?
The canonical SMILES for 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride is Cl.NC(N)=NCCCC(N)C(=O)CC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride?
The InChIKey is JBDPEPZHJGYZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.ClH/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10;/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20);1H.
What are the key properties of 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride?
5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride is sourced from PubChem (CID 20832923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).