methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate

C22H32N2O5S — CID 11133887

IUPACmethyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate
SMILESC=CC[C@](CCSC)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)OC
InChIInChI=1S/C22H32N2O5S/c1-5-10-18(19(25)28-3)23-20(26)22(13-6-2,14-15-30-4)24-21(27)29-16-17-11-8-7-9-12-17/h6-9,11-12,18H,2,5,10,13-16H2,1,3-4H3,(H,23,26)(H,24,27)/t18-,22+/m0/s1
InChIKeyGCFOYWFWKPKCER-PGRDOPGGSA-N
MW436.57 g/mol
LogP3.44
Rot. Bonds13

About methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate

methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate (PubChem CID 11133887) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate
PubChem CID11133887
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Namemethyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate
SMILESC=CC[C@](CCSC)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)OC
InChIInChI=1S/C22H32N2O5S/c1-5-10-18(19(25)28-3)23-20(26)22(13-6-2,14-15-30-4)24-21(27)29-16-17-11-8-7-9-12-17/h6-9,11-12,18H,2,5,10,13-16H2,1,3-4H3,(H,23,26)(H,24,27)/t18-,22+/m0/s1
InChIKeyGCFOYWFWKPKCER-PGRDOPGGSA-N
XLogP3.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate
CID 58608207
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate (CID 11133887) is methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate is C=CC[C@](CCSC)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate?
The InChIKey is GCFOYWFWKPKCER-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-5-10-18(19(25)28-3)23-20(26)22(13-6-2,14-15-30-4)24-21(27)29-16-17-11-8-7-9-12-17/h6-9,11-12,18H,2,5,10,13-16H2,1,3-4H3,(H,23,26)(H,24,27)/t18-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate?
methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate has a molecular weight of 436.57 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate is sourced from PubChem (CID 11133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).