(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C21H25NO5 — CID 139790262

IUPAC(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCCCc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C21H25NO5/c1-2-3-9-17-12-16(10-11-19(17)23)13-18(20(24)25)22-21(26)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,23H,2-3,9,13-14H2,1H3,(H,22,26)(H,24,25)/t18-/m0/s1
InChIKeyMVWLBPOYOATXCR-SFHVURJKSA-N
MW371.43 g/mol
LogP3.66
Rot. Bonds9

About (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 139790262) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID139790262
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCCCc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C21H25NO5/c1-2-3-9-17-12-16(10-11-19(17)23)13-18(20(24)25)22-21(26)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,23H,2-3,9,13-14H2,1H3,(H,22,26)(H,24,25)/t18-/m0/s1
InChIKeyMVWLBPOYOATXCR-SFHVURJKSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 174236922
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 139790262) is (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is CCCCc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)ccc1O.
What is the InChIKey of (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is MVWLBPOYOATXCR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-3-9-17-12-16(10-11-19(17)23)13-18(20(24)25)22-21(26)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,23H,2-3,9,13-14H2,1H3,(H,22,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 139790262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).