(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid

C12H23N3O4 — CID 107164775

IUPAC(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCN1CCC(C)(CNC(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-12(3-5-15(2)6-4-12)8-13-11(19)14-9(7-16)10(17)18/h9,16H,3-8H2,1-2H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeySBGZHFUTMLPWPB-VIFPVBQESA-N
MW273.33 g/mol
LogP-0.54
Rot. Bonds5

About (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 107164775) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID107164775
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCN1CCC(C)(CNC(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-12(3-5-15(2)6-4-12)8-13-11(19)14-9(7-16)10(17)18/h9,16H,3-8H2,1-2H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeySBGZHFUTMLPWPB-VIFPVBQESA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
CID 107164847
4-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107841534
(2S)-4-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 63830703
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylsulfonylacetamide
CID 136521862
(2R)-2-[(3-amino-1-methylpyrrolidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 89470212
2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid
CID 107164815
2-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]propanamide
CID 107163376
3-[(1,4-dimethylpiperidin-4-yl)methyl]-1,1-dimethylurea
CID 103993093
4-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylbutanamide
CID 107163980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 107164775) is (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid is CN1CCC(C)(CNC(=O)N[C@@H](CO)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is SBGZHFUTMLPWPB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(3-5-15(2)6-4-12)8-13-11(19)14-9(7-16)10(17)18/h9,16H,3-8H2,1-2H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107164775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).