5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid

C14H18Cl2N4O4 — CID 595726

IUPAC5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N4O4/c15-8-3-4-11(9(16)6-8)24-7-12(21)20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6,10H,1-2,5,7H2,(H,20,21)(H,22,23)(H4,17,18,19)
InChIKeyJRWNOSHBJCGDHD-UHFFFAOYSA-N
MW377.23 g/mol
LogP1.00
Rot. Bonds9

About 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid (PubChem CID 595726) has the molecular formula C14H18Cl2N4O4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
PubChem CID595726
Molecular FormulaC14H18Cl2N4O4
Molecular Weight377.23 g/mol
Exact Mass376.07
IUPAC Name5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N4O4/c15-8-3-4-11(9(16)6-8)24-7-12(21)20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6,10H,1-2,5,7H2,(H,20,21)(H,22,23)(H4,17,18,19)
InChIKeyJRWNOSHBJCGDHD-UHFFFAOYSA-N
XLogP1.00
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
CID 22217276
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
N-[(2S)-1-aminopropan-2-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 120508613
5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid
CID 58807359
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87601038
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18220907

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid (CID 595726) is 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid?
The InChIKey is JRWNOSHBJCGDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O4/c15-8-3-4-11(9(16)6-8)24-7-12(21)20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6,10H,1-2,5,7H2,(H,20,21)(H,22,23)(H4,17,18,19).
What are the key properties of 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid has a molecular weight of 377.23 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid is sourced from PubChem (CID 595726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).