(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide

C10H17N3O — CID 106384810

IUPAC(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C10H17N3O/c1-7(2)9(11)10(14)13-6-8-3-4-12-5-8/h3-5,7,9,12H,6,11H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyHWTADCCGWWXWSN-VIFPVBQESA-N
MW195.27 g/mol
LogP0.61
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide

(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide (PubChem CID 106384810) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
PubChem CID106384810
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C10H17N3O/c1-7(2)9(11)10(14)13-6-8-3-4-12-5-8/h3-5,7,9,12H,6,11H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyHWTADCCGWWXWSN-VIFPVBQESA-N
XLogP0.61
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384847
(2S)-2-amino-4-methyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384795
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
3-(ethylamino)-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384852
(2S)-2-amino-3-phenyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384850
2-amino-N-(1H-pyrrol-3-ylmethyl)pent-4-enamide
CID 106384829
(2R)-2-amino-3-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 79012897
2-(aminomethyl)-4,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 114181967
3-amino-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384830
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide (CID 106384810) is (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide is CC(C)[C@H](N)C(=O)NCc1cc[nH]c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide?
The InChIKey is HWTADCCGWWXWSN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17N3O/c1-7(2)9(11)10(14)13-6-8-3-4-12-5-8/h3-5,7,9,12H,6,11H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide?
(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide has a molecular weight of 195.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide is sourced from PubChem (CID 106384810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).