tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C21H39N3O6 — CID 10094174

IUPACtert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O6/c1-13(2)17(19(28)30-21(6,7)8)24-18(27)14(23-15(25)10-9-11-22)12-16(26)29-20(3,4)5/h13-14,17H,9-12,22H2,1-8H3,(H,23,25)(H,24,27)/t14-,17-/m0/s1
InChIKeyOPWSFUFJLAFOGM-YOEHRIQHSA-N
MW429.56 g/mol
LogP1.42
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 10094174) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID10094174
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O6/c1-13(2)17(19(28)30-21(6,7)8)24-18(27)14(23-15(25)10-9-11-22)12-16(26)29-20(3,4)5/h13-14,17H,9-12,22H2,1-8H3,(H,23,25)(H,24,27)/t14-,17-/m0/s1
InChIKeyOPWSFUFJLAFOGM-YOEHRIQHSA-N
XLogP1.42
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

CID 71454071
CID 71454071
CID 71461223
CID 71461223
CID 652835
CID 652835
CID 4991131
CID 4991131
CID 7009616
CID 7009616
CID 12968427
CID 12968427
CID 72200447
CID 72200447
CID 72200451
CID 72200451
CID 72200452
CID 72200452
CID 7020200
CID 7020200
CID 57339430
CID 57339430
CID 44369357
CID 44369357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 10094174) is tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is OPWSFUFJLAFOGM-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-13(2)17(19(28)30-21(6,7)8)24-18(27)14(23-15(25)10-9-11-22)12-16(26)29-20(3,4)5/h13-14,17H,9-12,22H2,1-8H3,(H,23,25)(H,24,27)/t14-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 429.56 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10094174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).