2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid

C22H30N2O9 — CID 18476962

IUPAC2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(CC(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H30N2O9/c1-2-3-4-11-23-21(30)16(24-18(25)9-10-19(26)27)12-14-5-7-15(8-6-14)33-17(22(31)32)13-20(28)29/h5-8,16-17H,2-4,9-13H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32)
InChIKeyJQEOIKODJAHHEG-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.19
Rot. Bonds16

About 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid

2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid (PubChem CID 18476962) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid.

Molecular Properties

Compound Name2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
PubChem CID18476962
Molecular FormulaC22H30N2O9
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Name2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(CC(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H30N2O9/c1-2-3-4-11-23-21(30)16(24-18(25)9-10-19(26)27)12-14-5-7-15(8-6-14)33-17(22(31)32)13-20(28)29/h5-8,16-17H,2-4,9-13H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32)
InChIKeyJQEOIKODJAHHEG-UHFFFAOYSA-N
XLogP1.19
TPSA179.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 22951749
2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
CID 10895614
4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951662
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
CID 160898764
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 70277503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid?
The IUPAC name of 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid (CID 18476962) is 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid.
What is the SMILES notation for 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid?
The canonical SMILES for 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(CC(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid?
The InChIKey is JQEOIKODJAHHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O9/c1-2-3-4-11-23-21(30)16(24-18(25)9-10-19(26)27)12-14-5-7-15(8-6-14)33-17(22(31)32)13-20(28)29/h5-8,16-17H,2-4,9-13H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32).
What are the key properties of 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid?
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid has a molecular weight of 466.49 g/mol, XLogP of 1.19, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid is sourced from PubChem (CID 18476962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).