carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid

C12H21N3O9 — CID 54374628

IUPACcarboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid
SMILESCC(CN(C(=O)O)C(=O)O)N(CCCN(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O9/c1-8(7-15(11(21)22)12(23)24)14(10(19)20)4-2-3-13(5-6-16)9(17)18/h8,16H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyUVPVZTRVRASCJL-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.38
Rot. Bonds9

About carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid

carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid (PubChem CID 54374628) has the molecular formula C12H21N3O9 and a molecular weight of 351.31 g/mol. Its IUPAC name is carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid
PubChem CID54374628
Molecular FormulaC12H21N3O9
Molecular Weight351.31 g/mol
Exact Mass351.13
IUPAC Namecarboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid
SMILESCC(CN(C(=O)O)C(=O)O)N(CCCN(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O9/c1-8(7-15(11(21)22)12(23)24)14(10(19)20)4-2-3-13(5-6-16)9(17)18/h8,16H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyUVPVZTRVRASCJL-UHFFFAOYSA-N
XLogP0.38
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid?
The IUPAC name of carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid (CID 54374628) is carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid.
What is the SMILES notation for carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid?
The canonical SMILES for carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid is CC(CN(C(=O)O)C(=O)O)N(CCCN(CCO)C(=O)O)C(=O)O.
What is the InChIKey of carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid?
The InChIKey is UVPVZTRVRASCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O9/c1-8(7-15(11(21)22)12(23)24)14(10(19)20)4-2-3-13(5-6-16)9(17)18/h8,16H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid?
carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid has a molecular weight of 351.31 g/mol, XLogP of 0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[2-[carboxy-[3-[carboxy(2-hydroxyethyl)amino]propyl]amino]propyl]carbamic acid is sourced from PubChem (CID 54374628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).