(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid

C22H27NO5 — CID 118973547

IUPAC(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N(CCCc1cccc(O)c1)[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23(14-8-10-16-9-7-13-18(24)15-16)19(20(25)26)17-11-5-4-6-12-17/h4-7,9,11-13,15,19,24H,8,10,14H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyKNLOKYUKJLBPJF-IBGZPJMESA-N
MW385.46 g/mol
LogP4.39
Rot. Bonds7

About (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid

(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid (PubChem CID 118973547) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
PubChem CID118973547
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N(CCCc1cccc(O)c1)[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23(14-8-10-16-9-7-13-18(24)15-16)19(20(25)26)17-11-5-4-6-12-17/h4-7,9,11-13,15,19,24H,8,10,14H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyKNLOKYUKJLBPJF-IBGZPJMESA-N
XLogP4.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 58351223
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
CID 70037790
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535
tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 20810220
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[2-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016874
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid (CID 118973547) is (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid is CC(C)(C)OC(=O)N(CCCc1cccc(O)c1)[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid?
The InChIKey is KNLOKYUKJLBPJF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23(14-8-10-16-9-7-13-18(24)15-16)19(20(25)26)17-11-5-4-6-12-17/h4-7,9,11-13,15,19,24H,8,10,14H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid?
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid has a molecular weight of 385.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 118973547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).