2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid

C10H18N2O5 — CID 113310101

IUPAC2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNCC1(C(=O)NC(CO)C(=O)O)CCOCC1
InChIInChI=1S/C10H18N2O5/c11-6-10(1-3-17-4-2-10)9(16)12-7(5-13)8(14)15/h7,13H,1-6,11H2,(H,12,16)(H,14,15)
InChIKeyDSBQUESNVUNXGN-UHFFFAOYSA-N
MW246.26 g/mol
LogP-1.70
Rot. Bonds5

About 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 113310101) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID113310101
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNCC1(C(=O)NC(CO)C(=O)O)CCOCC1
InChIInChI=1S/C10H18N2O5/c11-6-10(1-3-17-4-2-10)9(16)12-7(5-13)8(14)15/h7,13H,1-6,11H2,(H,12,16)(H,14,15)
InChIKeyDSBQUESNVUNXGN-UHFFFAOYSA-N
XLogP-1.70
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Amino-2-[(4-hydroxyoxan-4-yl)methylamino]-4-oxobutanoic acid
CID 14861617
2-(Oxane-4-carbonylamino)butanoic acid
CID 43469566
methyl (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoate
CID 70845826
Ethyl 2-[(2-ethyl-2-methylbutanoyl)amino]-3-hydroxypropanoate
CID 169596050
(2S,3R)-3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid
CID 28777457
(2R)-3-methyl-2-(oxane-4-carbonylamino)butanoic acid
CID 28777592
(2S)-3-methyl-2-(oxane-4-carbonylamino)butanoic acid
CID 28777594
(2R)-4-amino-2-(oxane-4-carbonylamino)-4-oxobutanoic acid
CID 28778484
(2S)-4-amino-2-(oxane-4-carbonylamino)-4-oxobutanoic acid
CID 28778486
(2R)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid
CID 28778574
(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid
CID 28778576
3-Hydroxy-2-(oxane-4-carbonylamino)butanoic acid
CID 43209743

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid (CID 113310101) is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid is NCC1(C(=O)NC(CO)C(=O)O)CCOCC1.
What is the InChIKey of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DSBQUESNVUNXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c11-6-10(1-3-17-4-2-10)9(16)12-7(5-13)8(14)15/h7,13H,1-6,11H2,(H,12,16)(H,14,15).
What are the key properties of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 246.26 g/mol, XLogP of -1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 113310101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).