(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide

C19H27N3O3 — CID 59890515

IUPAC(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide
SMILESCC1COC(CN(C)C(=O)[C@H](N)[C@@H](C)c2c[nH]c3ccccc23)OC1
InChIInChI=1S/C19H27N3O3/c1-12-10-24-17(25-11-12)9-22(3)19(23)18(20)13(2)15-8-21-16-7-5-4-6-14(15)16/h4-8,12-13,17-18,21H,9-11,20H2,1-3H3/t12?,13-,17?,18+/m0/s1
InChIKeyIZCLIJHQLXEQES-DCMVPRFGSA-N
MW345.44 g/mol
LogP2.07
Rot. Bonds5

About (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide

(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide (PubChem CID 59890515) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide
PubChem CID59890515
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide
SMILESCC1COC(CN(C)C(=O)[C@H](N)[C@@H](C)c2c[nH]c3ccccc23)OC1
InChIInChI=1S/C19H27N3O3/c1-12-10-24-17(25-11-12)9-22(3)19(23)18(20)13(2)15-8-21-16-7-5-4-6-14(15)16/h4-8,12-13,17-18,21H,9-11,20H2,1-3H3/t12?,13-,17?,18+/m0/s1
InChIKeyIZCLIJHQLXEQES-DCMVPRFGSA-N
XLogP2.07
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide with MolForge

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Related Compounds

N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide
CID 59890552
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
2-amino-3-(1H-indol-3-yl)butanal
CID 174494789
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119956327
3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
1-(1H-indol-3-yl)-N',N'-dimethylmethanediamine
CID 116909089
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987
N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 59890511
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide?
The IUPAC name of (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide (CID 59890515) is (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide.
What is the SMILES notation for (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide?
The canonical SMILES for (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide is CC1COC(CN(C)C(=O)[C@H](N)[C@@H](C)c2c[nH]c3ccccc23)OC1.
What is the InChIKey of (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide?
The InChIKey is IZCLIJHQLXEQES-DCMVPRFGSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12-10-24-17(25-11-12)9-22(3)19(23)18(20)13(2)15-8-21-16-7-5-4-6-14(15)16/h4-8,12-13,17-18,21H,9-11,20H2,1-3H3/t12?,13-,17?,18+/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide?
(2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide has a molecular weight of 345.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,3-dioxan-2-yl)methyl]butanamide is sourced from PubChem (CID 59890515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).