2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid

C14H26N2O5 — CID 114950933

IUPAC2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-13(2,11(17)18)9-15-12(19)16(3)10-14(20)5-7-21-8-6-14/h20H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXEWLOPGWGCUUIW-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.67
Rot. Bonds6

About 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid

2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid (PubChem CID 114950933) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid
PubChem CID114950933
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-13(2,11(17)18)9-15-12(19)16(3)10-14(20)5-7-21-8-6-14/h20H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXEWLOPGWGCUUIW-UHFFFAOYSA-N
XLogP0.67
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 114950941
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 114951180
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 114950925
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 114950907
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 107146646
3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 114950898
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-propylpentanamide
CID 114951401
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
(2R)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 104985558

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid (CID 114950933) is 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid is CCC(C)(CNC(=O)N(C)CC1(O)CCOCC1)C(=O)O.
What is the InChIKey of 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid?
The InChIKey is XEWLOPGWGCUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-13(2,11(17)18)9-15-12(19)16(3)10-14(20)5-7-21-8-6-14/h20H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid?
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 114950933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).