tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

C24H44N6O8 — CID 155444698

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N6O8/c1-11(17(31)29-13(3)21(35)37-23(5,6)7)27-19(33)15(25)16(26)20(34)28-12(2)18(32)30-14(4)22(36)38-24(8,9)10/h11-16H,25-26H2,1-10H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyBKWDCDDOVHXMRM-QNILMXGZSA-N
MW544.65 g/mol
LogP-1.66
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (PubChem CID 155444698) has the molecular formula C24H44N6O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
PubChem CID155444698
Molecular FormulaC24H44N6O8
Molecular Weight544.65 g/mol
Exact Mass544.32
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N6O8/c1-11(17(31)29-13(3)21(35)37-23(5,6)7)27-19(33)15(25)16(26)20(34)28-12(2)18(32)30-14(4)22(36)38-24(8,9)10/h11-16H,25-26H2,1-10H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyBKWDCDDOVHXMRM-QNILMXGZSA-N
XLogP-1.66
TPSA221.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170
tert-butyl (2R)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]propanoate
CID 103310505
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl (2S)-2-[[(2S)-2-amino-5,5-dimethylhexanoyl]amino]propanoate
CID 166567820
tert-butyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoate
CID 10403530
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (CID 155444698) is tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](N)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is BKWDCDDOVHXMRM-QNILMXGZSA-N. The full InChI is InChI=1S/C24H44N6O8/c1-11(17(31)29-13(3)21(35)37-23(5,6)7)27-19(33)15(25)16(26)20(34)28-12(2)18(32)30-14(4)22(36)38-24(8,9)10/h11-16H,25-26H2,1-10H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 544.65 g/mol, XLogP of -1.66, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155444698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).