(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid

C10H19N3O4 — CID 107838389

IUPAC(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid
SMILESCN1CCC(NC(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C10H19N3O4/c1-13-4-2-7(3-5-13)12-10(17)11-6-8(14)9(15)16/h7-8,14H,2-6H2,1H3,(H,15,16)(H2,11,12,17)/t8-/m0/s1
InChIKeyFVGOKYBJYBISEZ-QMMMGPOBSA-N
MW245.28 g/mol
LogP-1.17
Rot. Bonds4

About (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid (PubChem CID 107838389) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid
PubChem CID107838389
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid
SMILESCN1CCC(NC(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C10H19N3O4/c1-13-4-2-7(3-5-13)12-10(17)11-6-8(14)9(15)16/h7-8,14H,2-6H2,1H3,(H,15,16)(H2,11,12,17)/t8-/m0/s1
InChIKeyFVGOKYBJYBISEZ-QMMMGPOBSA-N
XLogP-1.17
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cycloheptylcarbamoylamino)-2-hydroxypropanoic acid
CID 66167145
(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 107841042
1-(1-methylpiperidin-4-yl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 95681890
1-(2-hydroxyethyl)-3-(1-methylpiperidin-4-yl)urea
CID 117234476
1-cyclopropyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 55559318
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
1-(1-methylpiperidin-4-yl)-3-prop-2-enylurea
CID 110865945
2-hydroxy-3-(oxan-3-ylcarbamoylamino)propanoic acid
CID 66164936
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
(2S)-4-hydroxy-2-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 107826156
(2S)-2-hydroxy-3-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 107839920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid (CID 107838389) is (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid is CN1CCC(NC(=O)NC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid?
The InChIKey is FVGOKYBJYBISEZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-13-4-2-7(3-5-13)12-10(17)11-6-8(14)9(15)16/h7-8,14H,2-6H2,1H3,(H,15,16)(H2,11,12,17)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of -1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107838389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).