2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid

C35H52N2O5 — CID 101487486

IUPAC2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C35H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(38)36-32-26-24-31(25-27-32)28-37(29-34(39)40)30-35(41)42/h24-27H,2-11,16-23,28-30H2,1H3,(H,36,38)(H,39,40)(H,41,42)
InChIKeyXYXNKMDAFRKISN-UHFFFAOYSA-N
MW580.81 g/mol
LogP7.64
Rot. Bonds24

About 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid (PubChem CID 101487486) has the molecular formula C35H52N2O5 and a molecular weight of 580.81 g/mol. Its IUPAC name is 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid
PubChem CID101487486
Molecular FormulaC35H52N2O5
Molecular Weight580.81 g/mol
Exact Mass580.39
IUPAC Name2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C35H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(38)36-32-26-24-31(25-27-32)28-37(29-34(39)40)30-35(41)42/h24-27H,2-11,16-23,28-30H2,1H3,(H,36,38)(H,39,40)(H,41,42)
InChIKeyXYXNKMDAFRKISN-UHFFFAOYSA-N
XLogP7.64
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)pentacosa-10,12-diynamide
CID 132583016
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N-(4-heptylphenyl)heptanamide
CID 101077737
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
N-(4-acetamidophenyl)hexanamide
CID 4953736
heptadeca-6,8-diynoic acid
CID 86161368
hentriaconta-12,14-diynoic acid
CID 134916943
hexacosa-11,13-diynoic acid
CID 71349846

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid (CID 101487486) is 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid is CCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid?
The InChIKey is XYXNKMDAFRKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(38)36-32-26-24-31(25-27-32)28-37(29-34(39)40)30-35(41)42/h24-27H,2-11,16-23,28-30H2,1H3,(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid has a molecular weight of 580.81 g/mol, XLogP of 7.64, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 101487486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).