methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate

C21H30N2O5S — CID 10070888

IUPACmethyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
SMILESCOC(=O)CC(SC(C)=O)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C21H30N2O5S/c1-13(2)10-16(18(29-14(3)24)12-19(25)28-4)21(27)23-17(20(22)26)11-15-8-6-5-7-9-15/h5-9,13,16-18H,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t16?,17-,18?/m0/s1
InChIKeyVYTXWJQMBKSANQ-ADKAHSJRSA-N
MW422.55 g/mol
LogP2.07
Rot. Bonds11

About methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate

methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate (PubChem CID 10070888) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
PubChem CID10070888
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
SMILESCOC(=O)CC(SC(C)=O)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C21H30N2O5S/c1-13(2)10-16(18(29-14(3)24)12-19(25)28-4)21(27)23-17(20(22)26)11-15-8-6-5-7-9-15/h5-9,13,16-18H,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t16?,17-,18?/m0/s1
InChIKeyVYTXWJQMBKSANQ-ADKAHSJRSA-N
XLogP2.07
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate
CID 10452323
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate?
The IUPAC name of methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate (CID 10070888) is methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate.
What is the SMILES notation for methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate?
The canonical SMILES for methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate is COC(=O)CC(SC(C)=O)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate?
The InChIKey is VYTXWJQMBKSANQ-ADKAHSJRSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13(2)10-16(18(29-14(3)24)12-19(25)28-4)21(27)23-17(20(22)26)11-15-8-6-5-7-9-15/h5-9,13,16-18H,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t16?,17-,18?/m0/s1.
What are the key properties of methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate?
methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate has a molecular weight of 422.55 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate is sourced from PubChem (CID 10070888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).