3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid

C16H21NO5 — CID 75115395

IUPAC3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)NC(Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-10(2)4-6-12-8-11(5-7-14(12)18)9-13(15(19)20)17-16(21)22-3/h4-5,7-8,13,18H,6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNOESBYUYAFDXBU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.25
Rot. Bonds6

About 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid (PubChem CID 75115395) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
PubChem CID75115395
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)NC(Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-10(2)4-6-12-8-11(5-7-14(12)18)9-13(15(19)20)17-16(21)22-3/h4-5,7-8,13,18H,6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNOESBYUYAFDXBU-UHFFFAOYSA-N
XLogP2.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881562
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid (CID 75115395) is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid is COC(=O)NC(Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O.
What is the InChIKey of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The InChIKey is NOESBYUYAFDXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(2)4-6-12-8-11(5-7-14(12)18)9-13(15(19)20)17-16(21)22-3/h4-5,7-8,13,18H,6,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid is sourced from PubChem (CID 75115395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).