3-phenyl-2-(prop-2-ynoxyamino)propanoic acid

C12H13NO3 — CID 87081160

IUPAC3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
SMILESC#CCONC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-8-16-13-11(12(14)15)9-10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2,(H,14,15)
InChIKeyDXAUAWUGCKCSFC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.84
Rot. Bonds6

About 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid

3-phenyl-2-(prop-2-ynoxyamino)propanoic acid (PubChem CID 87081160) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
PubChem CID87081160
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
SMILESC#CCONC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-8-16-13-11(12(14)15)9-10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2,(H,14,15)
InChIKeyDXAUAWUGCKCSFC-UHFFFAOYSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
CID 59686548
CID 59686548
(2S)-2-(2-hydroxyethoxyamino)-3-phenylpropanoic acid
CID 174617548
2-(2-aminoethoxyamino)-3-phenylpropanoic acid
CID 174702432
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
(2S)-2-(carbamoyloxyamino)-3-phenylpropanoic acid
CID 87459321
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-3-phenyl-2-(2-piperidin-1-ylethoxyamino)propanoic acid
CID 54418063
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid (CID 87081160) is 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid is C#CCONC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid?
The InChIKey is DXAUAWUGCKCSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-16-13-11(12(14)15)9-10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2,(H,14,15).
What are the key properties of 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid?
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(prop-2-ynoxyamino)propanoic acid is sourced from PubChem (CID 87081160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).