(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C22H26NO5- — CID 7010603

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/p-1/t19-/m0/s1
InChIKeyFSNRGORPOYPIJC-IBGZPJMESA-M
MW384.45 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 7010603) has the molecular formula C22H26NO5- and a molecular weight of 384.45 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID7010603
Molecular FormulaC22H26NO5-
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/p-1/t19-/m0/s1
InChIKeyFSNRGORPOYPIJC-IBGZPJMESA-M
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 70444434
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 7010603) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is FSNRGORPOYPIJC-IBGZPJMESA-M. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/p-1/t19-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 384.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 7010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).