2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C17H28N3O13P — CID 168792982

IUPAC2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(=O)NC(CCC(=O)NC(CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H28N3O13P/c1-9(21)18-11(16(27)28)4-6-13(22)19-10(15(25)26)3-2-8-33-34(31,32)20-12(17(29)30)5-7-14(23)24/h10-12H,2-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,31,32)
InChIKeyWSDIEERSQQCWAU-UHFFFAOYSA-N
MW513.39 g/mol
LogP-1.27
Rot. Bonds18

About 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid

2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 168792982) has the molecular formula C17H28N3O13P and a molecular weight of 513.39 g/mol. Its IUPAC name is 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID168792982
Molecular FormulaC17H28N3O13P
Molecular Weight513.39 g/mol
Exact Mass513.14
IUPAC Name2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(=O)NC(CCC(=O)NC(CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H28N3O13P/c1-9(21)18-11(16(27)28)4-6-13(22)19-10(15(25)26)3-2-8-33-34(31,32)20-12(17(29)30)5-7-14(23)24/h10-12H,2-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,31,32)
InChIKeyWSDIEERSQQCWAU-UHFFFAOYSA-N
XLogP-1.27
TPSA265.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138475725
(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
CID 163775891
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 168792982) is 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid is CC(=O)NC(CCC(=O)NC(CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is WSDIEERSQQCWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N3O13P/c1-9(21)18-11(16(27)28)4-6-13(22)19-10(15(25)26)3-2-8-33-34(31,32)20-12(17(29)30)5-7-14(23)24/h10-12H,2-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,31,32).
What are the key properties of 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 513.39 g/mol, XLogP of -1.27, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 168792982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).