(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide

C12H19N3OS2 — CID 99815752

IUPAC(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1nc(C2CC2)cs1
InChIInChI=1S/C12H19N3OS2/c1-17-5-4-9(13)12(16)14-6-11-15-10(7-18-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyOEVMAGOCBCZUBW-VIFPVBQESA-N
MW285.44 g/mol
LogP1.72
Rot. Bonds7

About (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 99815752) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID99815752
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1nc(C2CC2)cs1
InChIInChI=1S/C12H19N3OS2/c1-17-5-4-9(13)12(16)14-6-11-15-10(7-18-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyOEVMAGOCBCZUBW-VIFPVBQESA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
(2R)-2-amino-4-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 104908214
(2R)-2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfanylbutanamide
CID 104908294
(2R)-2-amino-N-(4-cyclopropyl-1,3-thiazol-2-yl)pentanamide
CID 103795479
(2R)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 104908447
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
2-(aminomethyl)-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 119897334
2-amino-N-(4-cyclopropyl-1,3-thiazol-2-yl)hexanamide
CID 54959133
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806028
(2R)-2-amino-4-methylsulfanyl-N-(2H-tetrazol-5-ylmethyl)butanamide
CID 104908299
N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110016376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide (CID 99815752) is (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1nc(C2CC2)cs1.
What is the InChIKey of (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is OEVMAGOCBCZUBW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-17-5-4-9(13)12(16)14-6-11-15-10(7-18-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 285.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 99815752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).