4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid

C10H20N2O5 — CID 81069035

IUPAC4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N(CCO)CCO)CC(=O)O
InChIInChI=1S/C10H20N2O5/c1-8(6-9(15)16)7-11-10(17)12(2-4-13)3-5-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16)
InChIKeyGHZACZXSSPQDHV-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.91
Rot. Bonds8

About 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid

4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81069035) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81069035
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N(CCO)CCO)CC(=O)O
InChIInChI=1S/C10H20N2O5/c1-8(6-9(15)16)7-11-10(17)12(2-4-13)3-5-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16)
InChIKeyGHZACZXSSPQDHV-UHFFFAOYSA-N
XLogP-0.91
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 114263858
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 81072394
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]butanoic acid
CID 81068960
3-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]butanoic acid
CID 81069981
2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 22722873
4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 81069497
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965425
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 61208407
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid (CID 81069035) is 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)N(CCO)CCO)CC(=O)O.
What is the InChIKey of 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is GHZACZXSSPQDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-8(6-9(15)16)7-11-10(17)12(2-4-13)3-5-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16).
What are the key properties of 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81069035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).