2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

C21H28N2O9 — CID 70277503

IUPAC2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCCC(=O)C(=O)O
InChIInChI=1S/C21H28N2O9/c1-2-3-4-10-23-18(25)15(22-11-9-16(24)19(26)27)12-13-5-7-14(8-6-13)32-17(20(28)29)21(30)31/h5-8,15,17,22H,2-4,9-12H2,1H3,(H,23,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyNXPBNFJNZZRIEK-UHFFFAOYSA-N
MW452.46 g/mol
LogP0.45
Rot. Bonds16

About 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 70277503) has the molecular formula C21H28N2O9 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
PubChem CID70277503
Molecular FormulaC21H28N2O9
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Name2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCCC(=O)C(=O)O
InChIInChI=1S/C21H28N2O9/c1-2-3-4-10-23-18(25)15(22-11-9-16(24)19(26)27)12-13-5-7-14(8-6-13)32-17(20(28)29)21(30)31/h5-8,15,17,22H,2-4,9-12H2,1H3,(H,23,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyNXPBNFJNZZRIEK-UHFFFAOYSA-N
XLogP0.45
TPSA179.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
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)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476811
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476902
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 70277503) is 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCCC(=O)C(=O)O.
What is the InChIKey of 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The InChIKey is NXPBNFJNZZRIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O9/c1-2-3-4-10-23-18(25)15(22-11-9-16(24)19(26)27)12-13-5-7-14(8-6-13)32-17(20(28)29)21(30)31/h5-8,15,17,22H,2-4,9-12H2,1H3,(H,23,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 452.46 g/mol, XLogP of 0.45, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-carboxy-3-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 70277503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).