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

C25H47N5O8 — CID 14630982

IUPACtert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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](COC(C)(C)C)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H47N5O8/c1-14(22(35)38-25(8,9)10)28-20(33)16(11-18(27)31)29-21(34)17(13-37-24(5,6)7)30-19(32)15(26)12-36-23(2,3)4/h14-17H,11-13,26H2,1-10H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32)/t14-,15-,16-,17-/m0/s1
InChIKeyRJPIGKJIKZEYJM-QAETUUGQSA-N
MW545.68 g/mol
LogP-0.36
Rot. Bonds13

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

tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 14630982) has the molecular formula C25H47N5O8 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
PubChem CID14630982
Molecular FormulaC25H47N5O8
Molecular Weight545.68 g/mol
Exact Mass545.34
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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](COC(C)(C)C)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H47N5O8/c1-14(22(35)38-25(8,9)10)28-20(33)16(11-18(27)31)29-21(34)17(13-37-24(5,6)7)30-19(32)15(26)12-36-23(2,3)4/h14-17H,11-13,26H2,1-10H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32)/t14-,15-,16-,17-/m0/s1
InChIKeyRJPIGKJIKZEYJM-QAETUUGQSA-N
XLogP-0.36
TPSA201.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (CID 14630982) is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]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](COC(C)(C)C)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-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is RJPIGKJIKZEYJM-QAETUUGQSA-N. The full InChI is InChI=1S/C25H47N5O8/c1-14(22(35)38-25(8,9)10)28-20(33)16(11-18(27)31)29-21(34)17(13-37-24(5,6)7)30-19(32)15(26)12-36-23(2,3)4/h14-17H,11-13,26H2,1-10H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32)/t14-,15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 545.68 g/mol, XLogP of -0.36, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 14630982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).