(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid

C17H33N3O4 — CID 23630627

IUPAC(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O
InChIInChI=1S/C17H33N3O4/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14+/m0/s1
InChIKeyCLSOXFNZLYVSLZ-MELADBBJSA-N
MW343.47 g/mol
LogP0.83
Rot. Bonds11

About (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid

(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 23630627) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid
PubChem CID23630627
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Name(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O
InChIInChI=1S/C17H33N3O4/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14+/m0/s1
InChIKeyCLSOXFNZLYVSLZ-MELADBBJSA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid (CID 23630627) is (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid is CC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is CLSOXFNZLYVSLZ-MELADBBJSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14+/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid?
(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 343.47 g/mol, XLogP of 0.83, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 23630627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).