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

C18H34N4O6 — CID 15104740

IUPACtert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O6/c1-10(16(26)28-18(5,6)7)21-15(25)12(8-13(20)23)22-14(24)11(19)9-27-17(2,3)4/h10-12H,8-9,19H2,1-7H3,(H2,20,23)(H,21,25)(H,22,24)/t10-,11-,12-/m0/s1
InChIKeyJHMSHRRGSMAKFG-SRVKXCTJSA-N
MW402.49 g/mol
LogP-0.66
Rot. Bonds9

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

tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 15104740) has the molecular formula C18H34N4O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
PubChem CID15104740
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O6/c1-10(16(26)28-18(5,6)7)21-15(25)12(8-13(20)23)22-14(24)11(19)9-27-17(2,3)4/h10-12H,8-9,19H2,1-7H3,(H2,20,23)(H,21,25)(H,22,24)/t10-,11-,12-/m0/s1
InChIKeyJHMSHRRGSMAKFG-SRVKXCTJSA-N
XLogP-0.66
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (CID 15104740) is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is JHMSHRRGSMAKFG-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-10(16(26)28-18(5,6)7)21-15(25)12(8-13(20)23)22-14(24)11(19)9-27-17(2,3)4/h10-12H,8-9,19H2,1-7H3,(H2,20,23)(H,21,25)(H,22,24)/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 402.49 g/mol, XLogP of -0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 15104740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).