methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C15H20N2O4S — CID 663754

IUPACmethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(18)11-4-6-12(7-5-11)16-15(20)17-13(8-9-22-3)14(19)21-2/h4-7,13H,8-9H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyRQRDUJVXXNPBDQ-ZDUSSCGKSA-N
MW324.40 g/mol
LogP2.31
Rot. Bonds7

About methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 663754) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID663754
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(18)11-4-6-12(7-5-11)16-15(20)17-13(8-9-22-3)14(19)21-2/h4-7,13H,8-9H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyRQRDUJVXXNPBDQ-ZDUSSCGKSA-N
XLogP2.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2016178
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2032561
methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
methyl 3-acetyloxy-2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70431627
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 663754) is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is RQRDUJVXXNPBDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10(18)11-4-6-12(7-5-11)16-15(20)17-13(8-9-22-3)14(19)21-2/h4-7,13H,8-9H2,1-3H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 324.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 663754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).