methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate

C21H31N3O6S2 — CID 23278823

IUPACmethyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O6S2/c1-29-20(27)17(10-12-32-3)24-19(26)16(9-11-31-2)23-18(25)13-22-21(28)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,28)(H,23,25)(H,24,26)/t16-,17-/m0/s1
InChIKeyPSIGCIGXXKSETK-IRXDYDNUSA-N
MW485.63 g/mol
LogP1.56
Rot. Bonds14

About methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate (PubChem CID 23278823) has the molecular formula C21H31N3O6S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
PubChem CID23278823
Molecular FormulaC21H31N3O6S2
Molecular Weight485.63 g/mol
Exact Mass485.17
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O6S2/c1-29-20(27)17(10-12-32-3)24-19(26)16(9-11-31-2)23-18(25)13-22-21(28)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,28)(H,23,25)(H,24,26)/t16-,17-/m0/s1
InChIKeyPSIGCIGXXKSETK-IRXDYDNUSA-N
XLogP1.56
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate (CID 23278823) is methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate?
The InChIKey is PSIGCIGXXKSETK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O6S2/c1-29-20(27)17(10-12-32-3)24-19(26)16(9-11-31-2)23-18(25)13-22-21(28)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,28)(H,23,25)(H,24,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate has a molecular weight of 485.63 g/mol, XLogP of 1.56, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 23278823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).