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

C20H37N5O6 — CID 10411162

IUPACtert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(N)=O)C(C)C
InChIInChI=1S/C20H37N5O6/c1-10(2)15(24-13(26)9-21)19(30)25-16(11(3)4)18(29)23-12(17(22)28)8-14(27)31-20(5,6)7/h10-12,15-16H,8-9,21H2,1-7H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/t12-,15-,16-/m0/s1
InChIKeyIKXZSMHEWSNKGA-RCBQFDQVSA-N
MW443.55 g/mol
LogP-1.07
Rot. Bonds11

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

tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate (PubChem CID 10411162) has the molecular formula C20H37N5O6 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate
PubChem CID10411162
Molecular FormulaC20H37N5O6
Molecular Weight443.55 g/mol
Exact Mass443.27
IUPAC Nametert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(N)=O)C(C)C
InChIInChI=1S/C20H37N5O6/c1-10(2)15(24-13(26)9-21)19(30)25-16(11(3)4)18(29)23-12(17(22)28)8-14(27)31-20(5,6)7/h10-12,15-16H,8-9,21H2,1-7H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/t12-,15-,16-/m0/s1
InChIKeyIKXZSMHEWSNKGA-RCBQFDQVSA-N
XLogP-1.07
TPSA182.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 175856557
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18492292
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
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 13190103
tert-butyl 5-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate
CID 147231463
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 101090187
4-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18485124
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18492533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate (CID 10411162) is tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate is CC(C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(N)=O)C(C)C.
What is the InChIKey of tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate?
The InChIKey is IKXZSMHEWSNKGA-RCBQFDQVSA-N. The full InChI is InChI=1S/C20H37N5O6/c1-10(2)15(24-13(26)9-21)19(30)25-16(11(3)4)18(29)23-12(17(22)28)8-14(27)31-20(5,6)7/h10-12,15-16H,8-9,21H2,1-7H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/t12-,15-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate?
tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate has a molecular weight of 443.55 g/mol, XLogP of -1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10411162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).