tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate

C15H28N4O5 — CID 10066095

IUPACtert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C15H28N4O5/c1-8(2)12(17)14(23)19-9(13(22)18-7-10(16)20)6-11(21)24-15(3,4)5/h8-9,12H,6-7,17H2,1-5H3,(H2,16,20)(H,18,22)(H,19,23)/t9-,12-/m0/s1
InChIKeyCKTMHNLGPUXEEH-CABZTGNLSA-N
MW344.41 g/mol
LogP-1.21
Rot. Bonds8

About tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 10066095) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID10066095
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C15H28N4O5/c1-8(2)12(17)14(23)19-9(13(22)18-7-10(16)20)6-11(21)24-15(3,4)5/h8-9,12H,6-7,17H2,1-5H3,(H2,16,20)(H,18,22)(H,19,23)/t9-,12-/m0/s1
InChIKeyCKTMHNLGPUXEEH-CABZTGNLSA-N
XLogP-1.21
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
CID 145262189
tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 155093415
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate
CID 10411162
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
N-(2-amino-2-oxoethyl)-2,3,3-trimethylbutanamide
CID 143641947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate (CID 10066095) is tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate is CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is CKTMHNLGPUXEEH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-8(2)12(17)14(23)19-9(13(22)18-7-10(16)20)6-11(21)24-15(3,4)5/h8-9,12H,6-7,17H2,1-5H3,(H2,16,20)(H,18,22)(H,19,23)/t9-,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 344.41 g/mol, XLogP of -1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 10066095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).