methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate

C19H27NO4S — CID 138979505

IUPACmethyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4S/c1-5-12-19(2,17(21)23-3)16(11-13-25-4)20-18(22)24-14-15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3,(H,20,22)/t16-,19-/m0/s1
InChIKeyLWGYTWMUOUUSQT-LPHOPBHVSA-N
MW365.50 g/mol
LogP3.79
Rot. Bonds10

About methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate

methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate (PubChem CID 138979505) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
PubChem CID138979505
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Namemethyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4S/c1-5-12-19(2,17(21)23-3)16(11-13-25-4)20-18(22)24-14-15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3,(H,20,22)/t16-,19-/m0/s1
InChIKeyLWGYTWMUOUUSQT-LPHOPBHVSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
methyl (2S)-2-[[(2R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]pentanoate
CID 11133887
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate (CID 138979505) is methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate is C=CC[C@](C)(C(=O)OC)[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate?
The InChIKey is LWGYTWMUOUUSQT-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-5-12-19(2,17(21)23-3)16(11-13-25-4)20-18(22)24-14-15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3,(H,20,22)/t16-,19-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate?
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate has a molecular weight of 365.50 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate is sourced from PubChem (CID 138979505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).