(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid

C14H19NO5 — CID 140538426

IUPAC(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
SMILESCCCCOC(=O)N[C@H](Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-3-7-20-14(19)15-12(13(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,12,16H,2-3,7,9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1
InChIKeyLXDSFSIXYFTPDW-GFCCVEGCSA-N
MW281.31 g/mol
LogP1.91
Rot. Bonds7

About (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid

(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 140538426) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
PubChem CID140538426
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
SMILESCCCCOC(=O)N[C@H](Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-3-7-20-14(19)15-12(13(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,12,16H,2-3,7,9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1
InChIKeyLXDSFSIXYFTPDW-GFCCVEGCSA-N
XLogP1.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
CID 67601214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid (CID 140538426) is (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid is CCCCOC(=O)N[C@H](Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is LXDSFSIXYFTPDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-3-7-20-14(19)15-12(13(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,12,16H,2-3,7,9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid?
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 140538426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).