2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid

C14H25N2O11P — CID 140629415

IUPAC2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESNCCOCCC(=O)N[C@@H](COP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H25N2O11P/c15-4-6-26-5-3-11(17)16-10(14(22)23)7-27-28(24,25)8-9(13(20)21)1-2-12(18)19/h9-10H,1-8,15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9?,10-/m0/s1
InChIKeyLIYZOSKJFAABMP-AXDSSHIGSA-N
MW428.33 g/mol
LogP-1.31
Rot. Bonds16

About 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 140629415) has the molecular formula C14H25N2O11P and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID140629415
Molecular FormulaC14H25N2O11P
Molecular Weight428.33 g/mol
Exact Mass428.12
IUPAC Name2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESNCCOCCC(=O)N[C@@H](COP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H25N2O11P/c15-4-6-26-5-3-11(17)16-10(14(22)23)7-27-28(24,25)8-9(13(20)21)1-2-12(18)19/h9-10H,1-8,15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9?,10-/m0/s1
InChIKeyLIYZOSKJFAABMP-AXDSSHIGSA-N
XLogP-1.31
TPSA222.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
CID 79473877
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]propanoic acid
CID 156877122
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 87307752
2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 25194351
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propan-2-ylpropanamide
CID 177120957
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 119058379

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 140629415) is 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid is NCCOCCC(=O)N[C@@H](COP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is LIYZOSKJFAABMP-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H25N2O11P/c15-4-6-26-5-3-11(17)16-10(14(22)23)7-27-28(24,25)8-9(13(20)21)1-2-12(18)19/h9-10H,1-8,15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9?,10-/m0/s1.
What are the key properties of 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 428.33 g/mol, XLogP of -1.31, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 140629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).