3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid

C13H24N2O5 — CID 114950898

IUPAC3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C13H24N2O5/c1-3-15(7-4-11(16)17)12(18)14(2)10-13(19)5-8-20-9-6-13/h19H,3-10H2,1-2H3,(H,16,17)
InChIKeyUJBPHHIFRKTLQG-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.38
Rot. Bonds6

About 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid

3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 114950898) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID114950898
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C13H24N2O5/c1-3-15(7-4-11(16)17)12(18)14(2)10-13(19)5-8-20-9-6-13/h19H,3-10H2,1-2H3,(H,16,17)
InChIKeyUJBPHHIFRKTLQG-UHFFFAOYSA-N
XLogP0.38
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 114950961
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 114950941
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyloctanamide
CID 114951490
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylnonanamide
CID 114951680
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 114951180
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-propylpentanamide
CID 114951401

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid (CID 114950898) is 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)N(C)CC1(O)CCOCC1.
What is the InChIKey of 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is UJBPHHIFRKTLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-3-15(7-4-11(16)17)12(18)14(2)10-13(19)5-8-20-9-6-13/h19H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid?
3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 114950898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).