3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid

C14H29N5O3 — CID 67605679

IUPAC3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCCC(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H29N5O3/c1-12(14(22)18-3-2-13(20)21)19-10-8-16-6-4-15-5-7-17-9-11-19/h12,15-17H,2-11H2,1H3,(H,18,22)(H,20,21)
InChIKeyUXNLLGOPAPHYFB-UHFFFAOYSA-N
MW315.42 g/mol
LogP-1.95
Rot. Bonds5

About 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid

3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid (PubChem CID 67605679) has the molecular formula C14H29N5O3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid
PubChem CID67605679
Molecular FormulaC14H29N5O3
Molecular Weight315.42 g/mol
Exact Mass315.23
IUPAC Name3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCCC(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H29N5O3/c1-12(14(22)18-3-2-13(20)21)19-10-8-16-6-4-15-5-7-17-9-11-19/h12,15-17H,2-11H2,1H3,(H,18,22)(H,20,21)
InChIKeyUXNLLGOPAPHYFB-UHFFFAOYSA-N
XLogP-1.95
TPSA105.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
Ala-Ala-Ala
CID 5478845
Alanyl-alanyl-alanyl-alanine
CID 5478846
DL-Alanyl-DL-alanine
CID 601
alanyl-D-alanine
CID 96796
H-Ala-Ala-Ala-Ala-Ala-OH
CID 5478841
H-Ala-Ala-Ala-Ala-Ala-Ala-OH
CID 5496883
(2S)-2-amino-3-acetamidopropanoic acid
CID 12760440
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
D-alanyl-L-alanine
CID 439360
2-Amino-3-acetamidopropanoic acid
CID 12760439

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid (CID 67605679) is 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid is CC(C(=O)NCCC(=O)O)N1CCNCCNCCNCC1.
What is the InChIKey of 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid?
The InChIKey is UXNLLGOPAPHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O3/c1-12(14(22)18-3-2-13(20)21)19-10-8-16-6-4-15-5-7-17-9-11-19/h12,15-17H,2-11H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid?
3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid has a molecular weight of 315.42 g/mol, XLogP of -1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 67605679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).