(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid

C12H16NO6P — CID 173217685

IUPAC(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid
SMILESC=CC[C@](Cc1ccc(O)cc1)(NP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H16NO6P/c1-2-7-12(11(15)16,13-20(17,18)19)8-9-3-5-10(14)6-4-9/h2-6,14H,1,7-8H2,(H,15,16)(H3,13,17,18,19)/t12-/m1/s1
InChIKeyNACPGCLYZXJQRM-GFCCVEGCSA-N
MW301.24 g/mol
LogP1.02
Rot. Bonds7

About (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid

(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid (PubChem CID 173217685) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid
PubChem CID173217685
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid
SMILESC=CC[C@](Cc1ccc(O)cc1)(NP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H16NO6P/c1-2-7-12(11(15)16,13-20(17,18)19)8-9-3-5-10(14)6-4-9/h2-6,14H,1,7-8H2,(H,15,16)(H3,13,17,18,19)/t12-/m1/s1
InChIKeyNACPGCLYZXJQRM-GFCCVEGCSA-N
XLogP1.02
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
(2R)-2-amino-3-(4-hydroxyphenyl)-2-phosphonopropanoic acid
CID 66892564
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200
N-[(2R)-2-benzyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]benzamide
CID 102151860
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid
CID 69495925
2-(cyclohexylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495970
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
2-(furan-2-ylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69496605
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476
(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid?
The IUPAC name of (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid (CID 173217685) is (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid?
The canonical SMILES for (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid is C=CC[C@](Cc1ccc(O)cc1)(NP(=O)(O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid?
The InChIKey is NACPGCLYZXJQRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-2-7-12(11(15)16,13-20(17,18)19)8-9-3-5-10(14)6-4-9/h2-6,14H,1,7-8H2,(H,15,16)(H3,13,17,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid?
(2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid has a molecular weight of 301.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-hydroxyphenyl)methyl]-2-(phosphonoamino)pent-4-enoic acid is sourced from PubChem (CID 173217685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).