ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid

C21H27NO5 — CID 90811046

IUPACethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC.COCc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO5.C2H6/c1-24-12-15-7-9-16(10-8-15)13-25-19(23)20-17(18(21)22)11-14-5-3-2-4-6-14;1-2/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22);1-2H3
InChIKeyBYUCLVGZTGGYME-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.78
Rot. Bonds8

About ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid

ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 90811046) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID90811046
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC.COCc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO5.C2H6/c1-24-12-15-7-9-16(10-8-15)13-25-19(23)20-17(18(21)22)11-14-5-3-2-4-6-14;1-2/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22);1-2H3
InChIKeyBYUCLVGZTGGYME-UHFFFAOYSA-N
XLogP3.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
CID 67335724
CID 67335724
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 90811046) is ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid is CC.COCc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is BYUCLVGZTGGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C2H6/c1-24-12-15-7-9-16(10-8-15)13-25-19(23)20-17(18(21)22)11-14-5-3-2-4-6-14;1-2/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22);1-2H3.
What are the key properties of ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90811046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).