(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid

C11H20N2O5 — CID 107836511

IUPAC(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
SMILESNCC1(C(=O)NCC[C@H](O)C(=O)O)CCOCC1
InChIInChI=1S/C11H20N2O5/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-8(14)9(15)16/h8,14H,1-7,12H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyMHJQTHPVMDMSGN-QMMMGPOBSA-N
MW260.29 g/mol
LogP-1.31
Rot. Bonds6

About (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid (PubChem CID 107836511) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
PubChem CID107836511
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
SMILESNCC1(C(=O)NCC[C@H](O)C(=O)O)CCOCC1
InChIInChI=1S/C11H20N2O5/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-8(14)9(15)16/h8,14H,1-7,12H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyMHJQTHPVMDMSGN-QMMMGPOBSA-N
XLogP-1.31
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
CID 113493999
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
(2S)-4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 114006870
4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 107836020
(2S)-4-[(1-ethylcyclopentanecarbonyl)amino]-2-hydroxybutanoic acid
CID 107834001
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
CID 120929562
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
4-(aminomethyl)-N-(3-ethyl-2-hydroxypentyl)oxane-4-carboxamide;hydrochloride
CID 120932439
4-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]oxane-4-carboxamide
CID 106235075
1-(aminomethyl)-N-(3-hydroxybutyl)cyclopentane-1-carboxamide
CID 81489303
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide
CID 114171944

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid (CID 107836511) is (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid is NCC1(C(=O)NCC[C@H](O)C(=O)O)CCOCC1.
What is the InChIKey of (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid?
The InChIKey is MHJQTHPVMDMSGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O5/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-8(14)9(15)16/h8,14H,1-7,12H2,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid has a molecular weight of 260.29 g/mol, XLogP of -1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).