2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid

C18H27NO4 — CID 67833212

IUPAC2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(C(C)COCc1ccccc1)C(C(=O)O)C(C)O
InChIInChI=1S/C18H27NO4/c1-4-10-19-17(16(14(3)20)18(21)22)13(2)11-23-12-15-8-6-5-7-9-15/h4-9,13-14,16-17,19-20H,1,10-12H2,2-3H3,(H,21,22)
InChIKeyRDECUUCBVROIQZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.07
Rot. Bonds11

About 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid

2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid (PubChem CID 67833212) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid
PubChem CID67833212
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(C(C)COCc1ccccc1)C(C(=O)O)C(C)O
InChIInChI=1S/C18H27NO4/c1-4-10-19-17(16(14(3)20)18(21)22)13(2)11-23-12-15-8-6-5-7-9-15/h4-9,13-14,16-17,19-20H,1,10-12H2,2-3H3,(H,21,22)
InChIKeyRDECUUCBVROIQZ-UHFFFAOYSA-N
XLogP2.07
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.07
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

2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903
4-phenylmethoxy-N-prop-2-enylbutan-2-amine
CID 130948211
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
3-methyl-N-(1-phenylmethoxypropan-2-yl)but-2-en-1-amine
CID 131162694
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid (CID 67833212) is 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid is C=CCNC(C(C)COCc1ccccc1)C(C(=O)O)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid?
The InChIKey is RDECUUCBVROIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-10-19-17(16(14(3)20)18(21)22)13(2)11-23-12-15-8-6-5-7-9-15/h4-9,13-14,16-17,19-20H,1,10-12H2,2-3H3,(H,21,22).
What are the key properties of 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid?
2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 67833212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).