benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate

C25H33N3O4 — CID 175714590

IUPACbenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCc1ccccc1C[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-17-10-8-9-13-19(17)14-20(26)23(30)28-22(25(2,3)4)24(31)27-15-21(29)32-16-18-11-6-5-7-12-18/h5-13,20,22H,14-16,26H2,1-4H3,(H,27,31)(H,28,30)/t20-,22+/m0/s1
InChIKeyVXWKHTRGBXYDOU-RBBKRZOGSA-N
MW439.56 g/mol
LogP2.26
Rot. Bonds9

About benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate (PubChem CID 175714590) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
PubChem CID175714590
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namebenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCc1ccccc1C[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-17-10-8-9-13-19(17)14-20(26)23(30)28-22(25(2,3)4)24(31)27-15-21(29)32-16-18-11-6-5-7-12-18/h5-13,20,22H,14-16,26H2,1-4H3,(H,27,31)(H,28,30)/t20-,22+/m0/s1
InChIKeyVXWKHTRGBXYDOU-RBBKRZOGSA-N
XLogP2.26
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10697324
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate (CID 175714590) is benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate is Cc1ccccc1C[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The InChIKey is VXWKHTRGBXYDOU-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-10-8-9-13-19(17)14-20(26)23(30)28-22(25(2,3)4)24(31)27-15-21(29)32-16-18-11-6-5-7-12-18/h5-13,20,22H,14-16,26H2,1-4H3,(H,27,31)(H,28,30)/t20-,22+/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate has a molecular weight of 439.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate is sourced from PubChem (CID 175714590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).