(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide

C14H21N3O3S — CID 119344138

IUPAC(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3S/c1-9-4-5-11(8-13(9)17(19)20)10(2)16-14(18)12(15)6-7-21-3/h4-5,8,10,12H,6-7,15H2,1-3H3,(H,16,18)/t10?,12-/m0/s1
InChIKeyMHACOWDETPZBHR-KFJBMODSSA-N
MW311.41 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 119344138) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID119344138
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3S/c1-9-4-5-11(8-13(9)17(19)20)10(2)16-14(18)12(15)6-7-21-3/h4-5,8,10,12H,6-7,15H2,1-3H3,(H,16,18)/t10?,12-/m0/s1
InChIKeyMHACOWDETPZBHR-KFJBMODSSA-N
XLogP2.16
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
(2S)-2-amino-N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 61180108
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119344150
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide (CID 119344138) is (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is MHACOWDETPZBHR-KFJBMODSSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-4-5-11(8-13(9)17(19)20)10(2)16-14(18)12(15)6-7-21-3/h4-5,8,10,12H,6-7,15H2,1-3H3,(H,16,18)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 311.41 g/mol, XLogP of 2.16, 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-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119344138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).