2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid

C20H28N4O7 — CID 91052286

IUPAC2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid
SMILESCC(C)/N=N/c1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H28N4O7/c1-13(2)22-23-15-8-6-14(7-9-15)19(29)21-10-4-3-5-16(20(30)31)24(11-17(25)26)12-18(27)28/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,21,29)(H,25,26)(H,27,28)(H,30,31)/b23-22+
InChIKeyLGWWFHDTNWBJMT-GHVJWSGMSA-N
MW436.47 g/mol
LogP2.00
Rot. Bonds14

About 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid (PubChem CID 91052286) has the molecular formula C20H28N4O7 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid
PubChem CID91052286
Molecular FormulaC20H28N4O7
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid
SMILESCC(C)/N=N/c1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H28N4O7/c1-13(2)22-23-15-8-6-14(7-9-15)19(29)21-10-4-3-5-16(20(30)31)24(11-17(25)26)12-18(27)28/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,21,29)(H,25,26)(H,27,28)(H,30,31)/b23-22+
InChIKeyLGWWFHDTNWBJMT-GHVJWSGMSA-N
XLogP2.00
TPSA168.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
CID 59906114
2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid
CID 58958801
4-(propan-2-yldiazenyl)-N-(3-trimethoxysilylpropyl)benzamide
CID 123877140
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate
CID 21348382
6-[[2-[2-[2-[2-[4-[[4-(6-aminohexoxy)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid
CID 169048356
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-(8-methylundecyl)-6-(propan-2-yldiazenyl)pyridine-3-carboxamide
CID 123241051
N-dodecyl-4-[(4-methylphenyl)diazenyl]benzamide
CID 141482420
2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
CID 10042800

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid (CID 91052286) is 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid is CC(C)/N=N/c1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid?
The InChIKey is LGWWFHDTNWBJMT-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H28N4O7/c1-13(2)22-23-15-8-6-14(7-9-15)19(29)21-10-4-3-5-16(20(30)31)24(11-17(25)26)12-18(27)28/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,21,29)(H,25,26)(H,27,28)(H,30,31)/b23-22+.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid has a molecular weight of 436.47 g/mol, XLogP of 2.00, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 91052286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).