(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide

C17H25N3O2 — CID 91115345

IUPAC(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
InChIKeyOQYFURUBPANIIX-BBRMVZONSA-N
MW303.41 g/mol
LogP1.43
Rot. Bonds7

About (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 91115345) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID91115345
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
InChIKeyOQYFURUBPANIIX-BBRMVZONSA-N
XLogP1.43
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 91115345) is (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is OQYFURUBPANIIX-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 303.41 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 91115345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).