methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate

C22H26N2O5 — CID 134817279

IUPACmethyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-15(2)18(21(26)28-3)23-20(25)19(17-12-8-5-9-13-17)24-22(27)29-14-16-10-6-4-7-11-16/h4-13,15,18-19H,14H2,1-3H3,(H,23,25)(H,24,27)/t18-,19+/m0/s1
InChIKeyUXDICGDLIWRWJZ-RBUKOAKNSA-N
MW398.46 g/mol
LogP2.97
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate (PubChem CID 134817279) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
PubChem CID134817279
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-15(2)18(21(26)28-3)23-20(25)19(17-12-8-5-9-13-17)24-22(27)29-14-16-10-6-4-7-11-16/h4-13,15,18-19H,14H2,1-3H3,(H,23,25)(H,24,27)/t18-,19+/m0/s1
InChIKeyUXDICGDLIWRWJZ-RBUKOAKNSA-N
XLogP2.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
CID 101357869
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate (CID 134817279) is methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate?
The InChIKey is UXDICGDLIWRWJZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(2)18(21(26)28-3)23-20(25)19(17-12-8-5-9-13-17)24-22(27)29-14-16-10-6-4-7-11-16/h4-13,15,18-19H,14H2,1-3H3,(H,23,25)(H,24,27)/t18-,19+/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate has a molecular weight of 398.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate is sourced from PubChem (CID 134817279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).