(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide

C13H21N3O2S — CID 82961932

IUPAC(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C13H21N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-9(3)10-5-4-6-19-10/h4-6,8-9,12H,7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,12-/m0/s1
InChIKeyZAOTUYMZUNVGKG-CABZTGNLSA-N
MW283.40 g/mol
LogP1.02
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide (PubChem CID 82961932) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide
PubChem CID82961932
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C13H21N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-9(3)10-5-4-6-19-10/h4-6,8-9,12H,7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,12-/m0/s1
InChIKeyZAOTUYMZUNVGKG-CABZTGNLSA-N
XLogP1.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide with MolForge

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Related Compounds

2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
2-(tert-butylamino)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 81408985
(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide
CID 82963456
2-[2-(aminomethyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 81317529
(2R)-2-[[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]propanoic acid
CID 83193853
(3R)-3-amino-3-phenyl-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 93104023
3-amino-3-phenyl-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408213
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
2-(prop-2-ynylamino)-N-(1-thiophen-2-ylethyl)acetamide
CID 78912864
2-(4-aminophenyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 81408318
4-amino-4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentanamide
CID 81409083
2-[(2-methyl-1-phenylpropyl)amino]-N-(1-thiophen-2-ylethyl)acetamide
CID 86909139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide (CID 82961932) is (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide is CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)c1cccs1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide?
The InChIKey is ZAOTUYMZUNVGKG-CABZTGNLSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-9(3)10-5-4-6-19-10/h4-6,8-9,12H,7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide has a molecular weight of 283.40 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide is sourced from PubChem (CID 82961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).