methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate

C20H30N2O4S — CID 10453253

IUPACmethyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIInChI=1S/C20H30N2O4S/c1-13(2)10-15(17(27)12-18(23)26-4)19(24)22-16(20(25)21-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,27H,10-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,16+,17+/m1/s1
InChIKeyQSPKCQZWRFZKMG-IKGGRYGDSA-N
MW394.54 g/mol
LogP1.98
Rot. Bonds10

About methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate

methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate (PubChem CID 10453253) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
PubChem CID10453253
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Namemethyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIInChI=1S/C20H30N2O4S/c1-13(2)10-15(17(27)12-18(23)26-4)19(24)22-16(20(25)21-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,27H,10-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,16+,17+/m1/s1
InChIKeyQSPKCQZWRFZKMG-IKGGRYGDSA-N
XLogP1.98
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
CID 10070888
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 11145249
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59104901

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate?
The IUPAC name of methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate (CID 10453253) is methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate.
What is the SMILES notation for methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate?
The canonical SMILES for methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC.
What is the InChIKey of methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate?
The InChIKey is QSPKCQZWRFZKMG-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-13(2)10-15(17(27)12-18(23)26-4)19(24)22-16(20(25)21-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,27H,10-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,16+,17+/m1/s1.
What are the key properties of methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate?
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate has a molecular weight of 394.54 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate is sourced from PubChem (CID 10453253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).