(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane

C42H56N4O10 — CID 160621097

IUPAC(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
SMILESC.C.COc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O)cc1.COc1ccc(C[C@H](N)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/2C20H24N2O5.2CH4/c2*1-26-15-7-3-13(4-8-15)11-17(21)19(23)22-18(20(24)25)12-14-5-9-16(27-2)10-6-14;;/h2*3-10,17-18H,11-12,21H2,1-2H3,(H,22,23)(H,24,25);2*1H4/t2*17-,18+;;/m10../s1
InChIKeyRGSFFDGDNAXRHD-MSJJPRSNSA-N
MW776.93 g/mol
LogP4.04
Rot. Bonds18

About (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane

(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane (PubChem CID 160621097) has the molecular formula C42H56N4O10 and a molecular weight of 776.93 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
PubChem CID160621097
Molecular FormulaC42H56N4O10
Molecular Weight776.93 g/mol
Exact Mass776.40
IUPAC Name(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
SMILESC.C.COc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O)cc1.COc1ccc(C[C@H](N)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/2C20H24N2O5.2CH4/c2*1-26-15-7-3-13(4-8-15)11-17(21)19(23)22-18(20(24)25)12-14-5-9-16(27-2)10-6-14;;/h2*3-10,17-18H,11-12,21H2,1-2H3,(H,22,23)(H,24,25);2*1H4/t2*17-,18+;;/m10../s1
InChIKeyRGSFFDGDNAXRHD-MSJJPRSNSA-N
XLogP4.04
TPSA221.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 104905658
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane (CID 160621097) is (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane is C.C.COc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O)cc1.COc1ccc(C[C@H](N)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane?
The InChIKey is RGSFFDGDNAXRHD-MSJJPRSNSA-N. The full InChI is InChI=1S/2C20H24N2O5.2CH4/c2*1-26-15-7-3-13(4-8-15)11-17(21)19(23)22-18(20(24)25)12-14-5-9-16(27-2)10-6-14;;/h2*3-10,17-18H,11-12,21H2,1-2H3,(H,22,23)(H,24,25);2*1H4/t2*17-,18+;;/m10../s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane?
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane has a molecular weight of 776.93 g/mol, XLogP of 4.04, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane is sourced from PubChem (CID 160621097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).