4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid

C25H38N4O4 — CID 59234318

IUPAC4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)CCCC(=O)O)C(C)(C)C)C(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H38N4O4/c1-24(2,3)21(23(33)29(7)14-10-13-19(30)31)28-22(32)20(26-6)25(4,5)17-15-27-18-12-9-8-11-16(17)18/h8-9,11-12,15,20-21,26-27H,10,13-14H2,1-7H3,(H,28,32)(H,30,31)/t20-,21-/m1/s1
InChIKeyZNZVSCGUPPVADJ-NHCUHLMSSA-N
MW458.60 g/mol
LogP2.89
Rot. Bonds10

About 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid

4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid (PubChem CID 59234318) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid
PubChem CID59234318
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)CCCC(=O)O)C(C)(C)C)C(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H38N4O4/c1-24(2,3)21(23(33)29(7)14-10-13-19(30)31)28-22(32)20(26-6)25(4,5)17-15-27-18-12-9-8-11-16(17)18/h8-9,11-12,15,20-21,26-27H,10,13-14H2,1-7H3,(H,28,32)(H,30,31)/t20-,21-/m1/s1
InChIKeyZNZVSCGUPPVADJ-NHCUHLMSSA-N
XLogP2.89
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023453
acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane
CID 143023997
(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
CID 175898177
2-[[2-(1H-indol-3-yl)-2-methylpropyl]amino]acetic acid
CID 115218163
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 59426801
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877288
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
CID 65058425
(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 10073663
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid (CID 59234318) is 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)CCCC(=O)O)C(C)(C)C)C(C)(C)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid?
The InChIKey is ZNZVSCGUPPVADJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-24(2,3)21(23(33)29(7)14-10-13-19(30)31)28-22(32)20(26-6)25(4,5)17-15-27-18-12-9-8-11-16(17)18/h8-9,11-12,15,20-21,26-27H,10,13-14H2,1-7H3,(H,28,32)(H,30,31)/t20-,21-/m1/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid?
4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid has a molecular weight of 458.60 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 59234318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).