3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid

C25H36N2O12 — CID 66510783

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O12/c28-20(7-4-11-26-24(35)39-15-19-5-2-1-3-6-19)27-25(16-36-12-8-21(29)30,17-37-13-9-22(31)32)18-38-14-10-23(33)34/h1-3,5-6H,4,7-18H2,(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyHXSBEQPYZYHYRX-UHFFFAOYSA-N
MW556.57 g/mol
LogP1.02
Rot. Bonds22

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid (PubChem CID 66510783) has the molecular formula C25H36N2O12 and a molecular weight of 556.57 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
PubChem CID66510783
Molecular FormulaC25H36N2O12
Molecular Weight556.57 g/mol
Exact Mass556.23
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O12/c28-20(7-4-11-26-24(35)39-15-19-5-2-1-3-6-19)27-25(16-36-12-8-21(29)30,17-37-13-9-22(31)32)18-38-14-10-23(33)34/h1-3,5-6H,4,7-18H2,(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyHXSBEQPYZYHYRX-UHFFFAOYSA-N
XLogP1.02
TPSA207.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 58892771
3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 58892758
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
CID 134573945
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771
3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 129192047
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 178022243
benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate
CID 146199225
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 59987248

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid (CID 66510783) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid?
The InChIKey is HXSBEQPYZYHYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O12/c28-20(7-4-11-26-24(35)39-15-19-5-2-1-3-6-19)27-25(16-36-12-8-21(29)30,17-37-13-9-22(31)32)18-38-14-10-23(33)34/h1-3,5-6H,4,7-18H2,(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid has a molecular weight of 556.57 g/mol, XLogP of 1.02, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid is sourced from PubChem (CID 66510783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).