tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate

C24H37N3O6 — CID 10412070

IUPACtert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H37N3O6/c1-15(2)19(21(29)25-13-18(28)33-24(5,6)7)26-22(30)20(16(3)4)27-23(31)32-14-17-11-9-8-10-12-17/h8-12,15-16,19-20H,13-14H2,1-7H3,(H,25,29)(H,26,30)(H,27,31)/t19-,20-/m0/s1
InChIKeyHFDITGPGAUCUPG-PMACEKPBSA-N
MW463.58 g/mol
LogP2.54
Rot. Bonds10

About tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate

tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate (PubChem CID 10412070) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
PubChem CID10412070
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nametert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H37N3O6/c1-15(2)19(21(29)25-13-18(28)33-24(5,6)7)26-22(30)20(16(3)4)27-23(31)32-14-17-11-9-8-10-12-17/h8-12,15-16,19-20H,13-14H2,1-7H3,(H,25,29)(H,26,30)(H,27,31)/t19-,20-/m0/s1
InChIKeyHFDITGPGAUCUPG-PMACEKPBSA-N
XLogP2.54
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
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
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate (CID 10412070) is tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate?
The InChIKey is HFDITGPGAUCUPG-PMACEKPBSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-15(2)19(21(29)25-13-18(28)33-24(5,6)7)26-22(30)20(16(3)4)27-23(31)32-14-17-11-9-8-10-12-17/h8-12,15-16,19-20H,13-14H2,1-7H3,(H,25,29)(H,26,30)(H,27,31)/t19-,20-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate?
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate has a molecular weight of 463.58 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate is sourced from PubChem (CID 10412070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).