2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid

C11H19NO3S — CID 10586468

IUPAC2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid
SMILESNC(CC1CC1C1(SCCO)CC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c12-9(10(14)15)6-7-5-8(7)11(1-2-11)16-4-3-13/h7-9,13H,1-6,12H2,(H,14,15)
InChIKeyUNGVRWKATNAJCP-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.68
Rot. Bonds7

About 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid

2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid (PubChem CID 10586468) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid
PubChem CID10586468
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid
SMILESNC(CC1CC1C1(SCCO)CC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c12-9(10(14)15)6-7-5-8(7)11(1-2-11)16-4-3-13/h7-9,13H,1-6,12H2,(H,14,15)
InChIKeyUNGVRWKATNAJCP-UHFFFAOYSA-N
XLogP0.68
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[(1S,2R)-2-(aminomethyl)cyclopropyl]propanoic acid
CID 102103507
(2R)-2-amino-3-(2-methylidenespiro[2.2]pentan-1-yl)propanoic acid
CID 100928166
2-amino-3-cyclopropylpropanoic acid
CID 519178
2-amino-3-[(1S,2R)-2-methoxycarbonylcyclopropyl]propanoic acid
CID 11160410
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid
CID 175266856
(2R)-2-amino-3-(2-methylidenecyclopropyl)propanoic acid
CID 131034115
(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
CID 138958473
2-amino-3-(aziridin-2-yl)propanoic acid
CID 76553046
(2S)-2-amino-3-[(3S)-2,5-dioxopyrrolidin-3-yl]propanoic acid
CID 10330059
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
(2S)-2-amino-3-(2-cyclopropylidenecyclopropyl)propanoic acid
CID 100928165

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid (CID 10586468) is 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid is NC(CC1CC1C1(SCCO)CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid?
The InChIKey is UNGVRWKATNAJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c12-9(10(14)15)6-7-5-8(7)11(1-2-11)16-4-3-13/h7-9,13H,1-6,12H2,(H,14,15).
What are the key properties of 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid?
2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[1-(2-hydroxyethylsulfanyl)cyclopropyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 10586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).