benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate

C21H32N2O5 — CID 10668248

IUPACbenzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C21H32N2O5/c1-13(2)17(23-21(26)28-15(5)6)19(24)22-18(14(3)4)20(25)27-12-16-10-8-7-9-11-16/h7-11,13-15,17-18H,12H2,1-6H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1
InChIKeyMYQYORBGPHOTHV-ROUUACIJSA-N
MW392.50 g/mol
LogP3.03
Rot. Bonds9

About benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate

benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate (PubChem CID 10668248) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
PubChem CID10668248
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namebenzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C21H32N2O5/c1-13(2)17(23-21(26)28-15(5)6)19(24)22-18(14(3)4)20(25)27-12-16-10-8-7-9-11-16/h7-11,13-15,17-18H,12H2,1-6H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1
InChIKeyMYQYORBGPHOTHV-ROUUACIJSA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate with MolForge

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Related Compounds

benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate (CID 10668248) is benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate is CC(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate?
The InChIKey is MYQYORBGPHOTHV-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-13(2)17(23-21(26)28-15(5)6)19(24)22-18(14(3)4)20(25)27-12-16-10-8-7-9-11-16/h7-11,13-15,17-18H,12H2,1-6H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate has a molecular weight of 392.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 10668248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).