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

C10H9NO3 — CID 15221985

IUPAC(2S)-2-isocyanato-3-phenylpropanoic acid
SMILESO=C=N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H9NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,13,14)/t9-/m0/s1
InChIKeyFUTKOKCSSVZALY-VIFPVBQESA-N
MW191.19 g/mol
LogP1.02
Rot. Bonds4

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

(2S)-2-isocyanato-3-phenylpropanoic acid (PubChem CID 15221985) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (2S)-2-isocyanato-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-isocyanato-3-phenylpropanoic acid
PubChem CID15221985
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(2S)-2-isocyanato-3-phenylpropanoic acid
SMILESO=C=N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H9NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,13,14)/t9-/m0/s1
InChIKeyFUTKOKCSSVZALY-VIFPVBQESA-N
XLogP1.02
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
CID 140967906
2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 174282447
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanato-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-isocyanato-3-phenylpropanoic acid (CID 15221985) is (2S)-2-isocyanato-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-isocyanato-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-isocyanato-3-phenylpropanoic acid is O=C=N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-isocyanato-3-phenylpropanoic acid?
The InChIKey is FUTKOKCSSVZALY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-isocyanato-3-phenylpropanoic acid?
(2S)-2-isocyanato-3-phenylpropanoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-3-phenylpropanoic acid is sourced from PubChem (CID 15221985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).