2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid

C17H33N3O7 — CID 91038717

IUPAC2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)N1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C17H33N3O7/c1-15(17(23)19-14-16(21)22)20-4-8-26-12-10-24-6-2-18-3-7-25-11-13-27-9-5-20/h15,18H,2-14H2,1H3,(H,19,23)(H,21,22)
InChIKeyHHFKXSMBEDWMFX-UHFFFAOYSA-N
MW391.47 g/mol
LogP-1.45
Rot. Bonds4

About 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid

2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid (PubChem CID 91038717) has the molecular formula C17H33N3O7 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid
PubChem CID91038717
Molecular FormulaC17H33N3O7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Name2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)N1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C17H33N3O7/c1-15(17(23)19-14-16(21)22)20-4-8-26-12-10-24-6-2-18-3-7-25-11-13-27-9-5-20/h15,18H,2-14H2,1H3,(H,19,23)(H,21,22)
InChIKeyHHFKXSMBEDWMFX-UHFFFAOYSA-N
XLogP-1.45
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid with MolForge

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Related Compounds

N-Acetyl-ala-ala-ala-methylester
CID 5462473
Methyl 2-{2-[2-(acetylamino)propanoylamino]propanoylamino}propanoate
CID 100120
N-(N-L-Alanyl-L-alanyl)-O-methyl-L-alanine monoacetate
CID 541978
L-Alanine, L-alanyl-L-alanyl-, methyl ester, acetate (1:1)
CID 6364618
2-Amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-YL]propan-1-one
CID 622143
l-Alanyl-l-alanyl-l-alanine methyl ester
CID 6097192
Ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate
CID 14331237
N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid
CID 118742182
AC-Ala-ala-ome
CID 12025525
N-Acetyl-alanyl-alanine methyl ester
CID 134725648
CID 7019840
CID 7019840
L-Alanyl-glycyl-L-alanine ethyl ester hydrochloride
CID 73427524

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid (CID 91038717) is 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid is CC(C(=O)NCC(=O)O)N1CCOCCOCCNCCOCCOCC1.
What is the InChIKey of 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid?
The InChIKey is HHFKXSMBEDWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O7/c1-15(17(23)19-14-16(21)22)20-4-8-26-12-10-24-6-2-18-3-7-25-11-13-27-9-5-20/h15,18H,2-14H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid?
2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid has a molecular weight of 391.47 g/mol, XLogP of -1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanoylamino]acetic acid is sourced from PubChem (CID 91038717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).