(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide

C8H13N3O — CID 160567144

IUPAC(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide
SMILESCNC(=O)[C@@H](N)CC1=CN=CC1
InChIInChI=1S/C8H13N3O/c1-10-8(12)7(9)4-6-2-3-11-5-6/h3,5,7H,2,4,9H2,1H3,(H,10,12)/t7-/m0/s1
InChIKeyLYWUKUIXRQBBHZ-ZETCQYMHSA-N
MW167.21 g/mol
LogP-0.19
Rot. Bonds3

About (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide

(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide (PubChem CID 160567144) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide
PubChem CID160567144
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide
SMILESCNC(=O)[C@@H](N)CC1=CN=CC1
InChIInChI=1S/C8H13N3O/c1-10-8(12)7(9)4-6-2-3-11-5-6/h3,5,7H,2,4,9H2,1H3,(H,10,12)/t7-/m0/s1
InChIKeyLYWUKUIXRQBBHZ-ZETCQYMHSA-N
XLogP-0.19
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide (CID 160567144) is (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide is CNC(=O)[C@@H](N)CC1=CN=CC1.
What is the InChIKey of (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide?
The InChIKey is LYWUKUIXRQBBHZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-8(12)7(9)4-6-2-3-11-5-6/h3,5,7H,2,4,9H2,1H3,(H,10,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide?
(2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide has a molecular weight of 167.21 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-3-(3H-pyrrol-4-yl)propanamide is sourced from PubChem (CID 160567144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).