(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid

C11H20N2O5 — CID 83028517

IUPAC(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC1(C)CC(NC(=O)N[C@@H](CO)C(=O)O)CCO1
InChIInChI=1S/C11H20N2O5/c1-11(2)5-7(3-4-18-11)12-10(17)13-8(6-14)9(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1
InChIKeyUDQREEVITYHUSW-MQWKRIRWSA-N
MW260.29 g/mol
LogP-0.31
Rot. Bonds4

About (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 83028517) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID83028517
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC1(C)CC(NC(=O)N[C@@H](CO)C(=O)O)CCO1
InChIInChI=1S/C11H20N2O5/c1-11(2)5-7(3-4-18-11)12-10(17)13-8(6-14)9(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1
InChIKeyUDQREEVITYHUSW-MQWKRIRWSA-N
XLogP-0.31
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005796
2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 83028431
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
CID 107146447
5-amino-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 83034512
(2R)-3-hydroxy-2-(oxan-4-ylcarbamoylamino)propanoic acid
CID 80756963
4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 83029194
3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]propanoic acid
CID 103968112
2-[(2,2-diethyloxan-4-yl)carbamoylamino]butanoic acid
CID 83028212
(2R)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80755976
(2S)-3-hydroxy-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861581
4-amino-5-[(2,2-dimethyloxan-4-yl)amino]-5-oxopentanoic acid
CID 83032758
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid (CID 83028517) is (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid is CC1(C)CC(NC(=O)N[C@@H](CO)C(=O)O)CCO1.
What is the InChIKey of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is UDQREEVITYHUSW-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-11(2)5-7(3-4-18-11)12-10(17)13-8(6-14)9(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 83028517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).