methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate

C17H23N3O5S — CID 164673496

IUPACmethyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=S)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O5S/c1-11(20-17(23)25-10-13-7-5-4-6-8-13)15(21)18-9-14(26)19-12(2)16(22)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)(H,19,26)(H,20,23)/t11-,12-/m0/s1
InChIKeyJEKNJHOHVWVJMR-RYUDHWBXSA-N
MW381.45 g/mol
LogP0.90
Rot. Bonds8

About methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate

methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate (PubChem CID 164673496) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
PubChem CID164673496
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=S)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O5S/c1-11(20-17(23)25-10-13-7-5-4-6-8-13)15(21)18-9-14(26)19-12(2)16(22)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)(H,19,26)(H,20,23)/t11-,12-/m0/s1
InChIKeyJEKNJHOHVWVJMR-RYUDHWBXSA-N
XLogP0.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate (CID 164673496) is methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate is COC(=O)[C@H](C)NC(=S)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate?
The InChIKey is JEKNJHOHVWVJMR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(20-17(23)25-10-13-7-5-4-6-8-13)15(21)18-9-14(26)19-12(2)16(22)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)(H,19,26)(H,20,23)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate?
methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate has a molecular weight of 381.45 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate is sourced from PubChem (CID 164673496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).