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

C13H17NO3 — CID 117116213

IUPAC3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1C1(CO)CC1
InChIInChI=1S/C13H17NO3/c14-7-10(12(16)17)9-3-1-2-4-11(9)13(8-15)5-6-13/h1-4,10,15H,5-8,14H2,(H,16,17)
InChIKeyNTPRSYTVVYSAIK-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.84
Rot. Bonds5

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

3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid (PubChem CID 117116213) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid
PubChem CID117116213
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1C1(CO)CC1
InChIInChI=1S/C13H17NO3/c14-7-10(12(16)17)9-3-1-2-4-11(9)13(8-15)5-6-13/h1-4,10,15H,5-8,14H2,(H,16,17)
InChIKeyNTPRSYTVVYSAIK-UHFFFAOYSA-N
XLogP0.84
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid (CID 117116213) is 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid is NCC(C(=O)O)c1ccccc1C1(CO)CC1.
What is the InChIKey of 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid?
The InChIKey is NTPRSYTVVYSAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-7-10(12(16)17)9-3-1-2-4-11(9)13(8-15)5-6-13/h1-4,10,15H,5-8,14H2,(H,16,17).
What are the key properties of 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid?
3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid is sourced from PubChem (CID 117116213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).