3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid

C11H19NO5 — CID 118533944

IUPAC3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC(C)O)CC(C)O
InChIInChI=1S/C11H19NO5/c1-7(4-10(15)16)11(17)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyGLLCPRXCZDJUEB-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.39
Rot. Bonds7

About 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid

3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid (PubChem CID 118533944) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid
PubChem CID118533944
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC(C)O)CC(C)O
InChIInChI=1S/C11H19NO5/c1-7(4-10(15)16)11(17)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyGLLCPRXCZDJUEB-UHFFFAOYSA-N
XLogP-0.39
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 21489709
CID 21489709
CID 53925690
CID 53925690
CID 54154977
CID 54154977
CID 87791497
CID 87791497
CID 87791500
CID 87791500
CID 89741775
CID 89741775
CID 118533949
CID 118533949
CID 126757632
CID 126757632
CID 139662487
CID 139662487
CID 139662488
CID 139662488
CID 139663081
CID 139663081
CID 139663117
CID 139663117

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid (CID 118533944) is 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)N(CC(C)O)CC(C)O.
What is the InChIKey of 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid?
The InChIKey is GLLCPRXCZDJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(4-10(15)16)11(17)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,15,16).
What are the key properties of 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid?
3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid has a molecular weight of 245.27 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 118533944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).