(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid

C10H18N2O5 — CID 104965374

IUPAC(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C1CCC(CN)O1)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(13)8(10(15)16)12-9(14)7-3-2-6(4-11)17-7/h5-8,13H,2-4,11H2,1H3,(H,12,14)(H,15,16)/t5-,6?,7?,8+/m1/s1
InChIKeyXENGHKHKRDEWSS-CQRKAFIDSA-N
MW246.26 g/mol
LogP-1.56
Rot. Bonds5

About (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965374) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID104965374
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C1CCC(CN)O1)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(13)8(10(15)16)12-9(14)7-3-2-6(4-11)17-7/h5-8,13H,2-4,11H2,1H3,(H,12,14)(H,15,16)/t5-,6?,7?,8+/m1/s1
InChIKeyXENGHKHKRDEWSS-CQRKAFIDSA-N
XLogP-1.56
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 ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979
(2R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]pentanoic acid
CID 107564932
5-(aminomethyl)-N-but-3-yn-2-yloxolane-2-carboxamide
CID 114417274
(2S,5R)-5-(aminomethyl)-N-(dicyclopropylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120785367
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
(2S,5R)-5-(aminomethyl)-N-(1-piperidin-1-ylpropan-2-yl)oxolane-2-carboxamide
CID 120798240
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]oxolane-2-carboxamide;dihydrochloride
CID 120801089
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethylphenyl)propan-2-yl]oxolane-2-carboxamide
CID 120795188
5-(aminomethyl)-N-[(1R)-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 81407924
(2S,5R)-5-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxolane-2-carboxamide
CID 120784156

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 104965374) is (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)C1CCC(CN)O1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XENGHKHKRDEWSS-CQRKAFIDSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(13)8(10(15)16)12-9(14)7-3-2-6(4-11)17-7/h5-8,13H,2-4,11H2,1H3,(H,12,14)(H,15,16)/t5-,6?,7?,8+/m1/s1.
What are the key properties of (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 246.26 g/mol, XLogP of -1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).