(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid

C14H15NO3 — CID 90852730

IUPAC(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CO)c1cccc2ccccc12
InChIInChI=1S/C14H15NO3/c1-10(14(17)18)15(9-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyDKFASIVMNQGOFK-JTQLQIEISA-N
MW245.28 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid

(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid (PubChem CID 90852730) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid
PubChem CID90852730
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CO)c1cccc2ccccc12
InChIInChI=1S/C14H15NO3/c1-10(14(17)18)15(9-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyDKFASIVMNQGOFK-JTQLQIEISA-N
XLogP2.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid (CID 90852730) is (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid is C[C@@H](C(=O)O)N(CO)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid?
The InChIKey is DKFASIVMNQGOFK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(14(17)18)15(9-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid?
(2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxymethyl(naphthalen-1-yl)amino]propanoic acid is sourced from PubChem (CID 90852730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).