(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid

C13H18N2O2 — CID 67532102

IUPAC(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
SMILESCN(NC1CC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-15(14-11-7-8-11)12(13(16)17)9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyDWWJTDWBORCTIM-LBPRGKRZSA-N
MW234.30 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid

(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid (PubChem CID 67532102) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
PubChem CID67532102
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
SMILESCN(NC1CC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-15(14-11-7-8-11)12(13(16)17)9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyDWWJTDWBORCTIM-LBPRGKRZSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid (CID 67532102) is (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid is CN(NC1CC1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid?
The InChIKey is DWWJTDWBORCTIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15(14-11-7-8-11)12(13(16)17)9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid?
(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67532102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).