(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide

C14H17N3O3S — CID 61148066

IUPAC(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H17N3O3S/c1-17-13(19)9-4-3-8(7-10(9)14(17)20)16-12(18)11(15)5-6-21-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyKIGLDVNOJCLEQB-NSHDSACASA-N
MW307.38 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide (PubChem CID 61148066) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
PubChem CID61148066
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H17N3O3S/c1-17-13(19)9-4-3-8(7-10(9)14(17)20)16-12(18)11(15)5-6-21-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyKIGLDVNOJCLEQB-NSHDSACASA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanamide
CID 119322563
2-ethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)butanamide
CID 110732693
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
CID 119281841
3-chloro-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
CID 62728074
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
(2R)-2-amino-N-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutanamide
CID 104906781
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide (CID 61148066) is (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide?
The InChIKey is KIGLDVNOJCLEQB-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-17-13(19)9-4-3-8(7-10(9)14(17)20)16-12(18)11(15)5-6-21-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide has a molecular weight of 307.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61148066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).