(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid

C23H27NO5 — CID 54187133

IUPAC(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
SMILESCCC(=C(CC)c1ccc(OC(=O)CC[C@H](N)C(=O)O)cc1)c1ccc(O)cc1
InChIInChI=1S/C23H27NO5/c1-3-19(15-5-9-17(25)10-6-15)20(4-2)16-7-11-18(12-8-16)29-22(26)14-13-21(24)23(27)28/h5-12,21,25H,3-4,13-14,24H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyPFVWQLPIPFMVOJ-NRFANRHFSA-N
MW397.47 g/mol
LogP4.22
Rot. Bonds9

About (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid (PubChem CID 54187133) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
PubChem CID54187133
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
SMILESCCC(=C(CC)c1ccc(OC(=O)CC[C@H](N)C(=O)O)cc1)c1ccc(O)cc1
InChIInChI=1S/C23H27NO5/c1-3-19(15-5-9-17(25)10-6-15)20(4-2)16-7-11-18(12-8-16)29-22(26)14-13-21(24)23(27)28/h5-12,21,25H,3-4,13-14,24H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyPFVWQLPIPFMVOJ-NRFANRHFSA-N
XLogP4.22
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 172835225
(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
CID 174341310
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
CID 174520728
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;hydrochloride
CID 172690267
2-amino-4-[4-(4-hydroxyphenoxy)phenyl]butanoic acid
CID 67114059
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
CID 89350201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid (CID 54187133) is (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid is CCC(=C(CC)c1ccc(OC(=O)CC[C@H](N)C(=O)O)cc1)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid?
The InChIKey is PFVWQLPIPFMVOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-19(15-5-9-17(25)10-6-15)20(4-2)16-7-11-18(12-8-16)29-22(26)14-13-21(24)23(27)28/h5-12,21,25H,3-4,13-14,24H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 54187133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).