2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate

C23H26F2N2O4 — CID 142643268

IUPAC2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C23H26F2N2O4/c1-14(2)13-31-23(30)21(17-7-5-4-6-8-17)27-22(29)15(3)26-20(28)11-16-9-18(24)12-19(25)10-16/h4-10,12,14-15,21H,11,13H2,1-3H3,(H,26,28)(H,27,29)/t15-,21-/m0/s1
InChIKeyVRLZWRCVVOGIAJ-BTYIYWSLSA-N
MW432.47 g/mol
LogP3.07
Rot. Bonds9

About 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate

2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate (PubChem CID 142643268) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
PubChem CID142643268
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C23H26F2N2O4/c1-14(2)13-31-23(30)21(17-7-5-4-6-8-17)27-22(29)15(3)26-20(28)11-16-9-18(24)12-19(25)10-16/h4-10,12,14-15,21H,11,13H2,1-3H3,(H,26,28)(H,27,29)/t15-,21-/m0/s1
InChIKeyVRLZWRCVVOGIAJ-BTYIYWSLSA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-3-ylacetate;(2S)-4-methyl-2-(methylamino)-N-[(2S)-2-[(2-phenylacetyl)amino]propanoyl]pentanamide
CID 70069506
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
CID 22894867
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The IUPAC name of 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate (CID 142643268) is 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate is CC(C)COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The InChIKey is VRLZWRCVVOGIAJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-14(2)13-31-23(30)21(17-7-5-4-6-8-17)27-22(29)15(3)26-20(28)11-16-9-18(24)12-19(25)10-16/h4-10,12,14-15,21H,11,13H2,1-3H3,(H,26,28)(H,27,29)/t15-,21-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate has a molecular weight of 432.47 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 142643268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).