tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate

C21H41N3O4 — CID 171514190

IUPACtert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N3O4/c1-11-14(4)17(23-18(25)16(22-9)12-13(2)3)19(26)24(10)15(5)20(27)28-21(6,7)8/h13-17,22H,11-12H2,1-10H3,(H,23,25)/t14-,15-,16-,17-/m0/s1
InChIKeyPSXYCDXGUVEGCH-QAETUUGQSA-N
MW399.58 g/mol
LogP2.34
Rot. Bonds10

About tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate

tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate (PubChem CID 171514190) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
PubChem CID171514190
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Nametert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N3O4/c1-11-14(4)17(23-18(25)16(22-9)12-13(2)3)19(26)24(10)15(5)20(27)28-21(6,7)8/h13-17,22H,11-12H2,1-10H3,(H,23,25)/t14-,15-,16-,17-/m0/s1
InChIKeyPSXYCDXGUVEGCH-QAETUUGQSA-N
XLogP2.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752256
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 23726749
tert-butyl (2R)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 10805237
tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
CID 166058150
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752109
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
CID 103852220
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate (CID 171514190) is tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate?
The InChIKey is PSXYCDXGUVEGCH-QAETUUGQSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-11-14(4)17(23-18(25)16(22-9)12-13(2)3)19(26)24(10)15(5)20(27)28-21(6,7)8/h13-17,22H,11-12H2,1-10H3,(H,23,25)/t14-,15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate?
tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate has a molecular weight of 399.58 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 171514190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).