(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid

C11H12N2O2 — CID 145089599

IUPAC(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
SMILES[C-]#[N+]CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12N2O2/c1-12-8-13-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,(H,14,15)/t10-/m0/s1
InChIKeyWAXMROUONXYSCR-JTQLQIEISA-N
MW204.23 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid

(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid (PubChem CID 145089599) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
PubChem CID145089599
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
SMILES[C-]#[N+]CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12N2O2/c1-12-8-13-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,(H,14,15)/t10-/m0/s1
InChIKeyWAXMROUONXYSCR-JTQLQIEISA-N
XLogP1.15
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(carbamoyloxyamino)-3-phenylpropanoic acid
CID 87459321
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
CID 122037855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid (CID 145089599) is (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid is [C-]#[N+]CN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid?
The InChIKey is WAXMROUONXYSCR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O2/c1-12-8-13-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid?
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 145089599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).