(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide

C18H27N3O3S — CID 119300782

IUPAC(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-12-10-21(11-13(2)24-12)18(23)14-4-6-15(7-5-14)20-17(22)16(19)8-9-25-3/h4-7,12-13,16H,8-11,19H2,1-3H3,(H,20,22)/t12?,13?,16-/m0/s1
InChIKeyAJRUXRMTNFDLSH-ZUEPYMLJSA-N
MW365.50 g/mol
LogP1.95
Rot. Bonds6

About (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 119300782) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID119300782
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-12-10-21(11-13(2)24-12)18(23)14-4-6-15(7-5-14)20-17(22)16(19)8-9-25-3/h4-7,12-13,16H,8-11,19H2,1-3H3,(H,20,22)/t12?,13?,16-/m0/s1
InChIKeyAJRUXRMTNFDLSH-ZUEPYMLJSA-N
XLogP1.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744232
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 91636201
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119744220
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
1-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119744203
2-(cyclopropylmethylamino)-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetamide
CID 119744229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide (CID 119300782) is (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is AJRUXRMTNFDLSH-ZUEPYMLJSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12-10-21(11-13(2)24-12)18(23)14-4-6-15(7-5-14)20-17(22)16(19)8-9-25-3/h4-7,12-13,16H,8-11,19H2,1-3H3,(H,20,22)/t12?,13?,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 365.50 g/mol, XLogP of 1.95, 6 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-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119300782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).