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

C16H21NO5 — CID 45482327

IUPAC(2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)N[C@@H](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)/t13-/m0/s1
InChIKeyNOESBYUYAFDXBU-ZDUSSCGKSA-N
MW307.35 g/mol
LogP2.25
Rot. Bonds6

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

(2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid (PubChem CID 45482327) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
PubChem CID45482327
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)N[C@@H](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)/t13-/m0/s1
InChIKeyNOESBYUYAFDXBU-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid (CID 45482327) is (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid is COC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The InChIKey is NOESBYUYAFDXBU-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid?
(2S)-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 (2S)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid is sourced from PubChem (CID 45482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).