(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide

C17H23N3O2S — CID 140518639

IUPAC(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(N)Cc1csc2ccccc12)C(N)=O
InChIInChI=1S/C17H23N3O2S/c1-10(2)7-14(16(19)21)20-17(22)13(18)8-11-9-23-15-6-4-3-5-12(11)15/h3-6,9-10,13-14H,7-8,18H2,1-2H3,(H2,19,21)(H,20,22)/t13?,14-/m0/s1
InChIKeyXANHXZOARFWGQK-KZUDCZAMSA-N
MW333.46 g/mol
LogP1.79
Rot. Bonds7

About (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide

(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide (PubChem CID 140518639) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
PubChem CID140518639
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(N)Cc1csc2ccccc12)C(N)=O
InChIInChI=1S/C17H23N3O2S/c1-10(2)7-14(16(19)21)20-17(22)13(18)8-11-9-23-15-6-4-3-5-12(11)15/h3-6,9-10,13-14H,7-8,18H2,1-2H3,(H2,19,21)(H,20,22)/t13?,14-/m0/s1
InChIKeyXANHXZOARFWGQK-KZUDCZAMSA-N
XLogP1.79
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 69486492
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide
CID 140518634
(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide;hydrochloride
CID 69484677
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
CID 54765253
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide (CID 140518639) is (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)C(N)Cc1csc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is XANHXZOARFWGQK-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10(2)7-14(16(19)21)20-17(22)13(18)8-11-9-23-15-6-4-3-5-12(11)15/h3-6,9-10,13-14H,7-8,18H2,1-2H3,(H2,19,21)(H,20,22)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide?
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 333.46 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 140518639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).