(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid

C12H16NO6P — CID 68504747

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid
SMILESC=CC(N[C@@H](Cc1ccc(O)cc1)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H16NO6P/c1-2-11(20(17,18)19)13-10(12(15)16)7-8-3-5-9(14)6-4-8/h2-6,10-11,13-14H,1,7H2,(H,15,16)(H2,17,18,19)/t10-,11?/m0/s1
InChIKeyOJTRZVLCDAJNMK-VUWPPUDQSA-N
MW301.24 g/mol
LogP0.67
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid (PubChem CID 68504747) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid
PubChem CID68504747
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid
SMILESC=CC(N[C@@H](Cc1ccc(O)cc1)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H16NO6P/c1-2-11(20(17,18)19)13-10(12(15)16)7-8-3-5-9(14)6-4-8/h2-6,10-11,13-14H,1,7H2,(H,15,16)(H2,17,18,19)/t10-,11?/m0/s1
InChIKeyOJTRZVLCDAJNMK-VUWPPUDQSA-N
XLogP0.67
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
CID 67405469
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid (CID 68504747) is (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid is C=CC(N[C@@H](Cc1ccc(O)cc1)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid?
The InChIKey is OJTRZVLCDAJNMK-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-2-11(20(17,18)19)13-10(12(15)16)7-8-3-5-9(14)6-4-8/h2-6,10-11,13-14H,1,7H2,(H,15,16)(H2,17,18,19)/t10-,11?/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid has a molecular weight of 301.24 g/mol, XLogP of 0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(1-phosphonoprop-2-enylamino)propanoic acid is sourced from PubChem (CID 68504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).