methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate

C24H34N4O9S — CID 56602103

IUPACmethyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CSC(=O)[C@H](C)NC(=O)OCc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O9S/c1-15(27-23(34)36-13-16-9-7-6-8-10-16)21(32)38-14-17(20(31)25-12-19(30)35-5)28-18(29)11-26-22(33)37-24(2,3)4/h6-10,15,17H,11-14H2,1-5H3,(H,25,31)(H,26,33)(H,27,34)(H,28,29)/t15-,17-/m0/s1
InChIKeyCWTBQFRXNVYCJC-RDJZCZTQSA-N
MW554.62 g/mol
LogP0.86
Rot. Bonds12

About methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate

methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate (PubChem CID 56602103) has the molecular formula C24H34N4O9S and a molecular weight of 554.62 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate
PubChem CID56602103
Molecular FormulaC24H34N4O9S
Molecular Weight554.62 g/mol
Exact Mass554.20
IUPAC Namemethyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CSC(=O)[C@H](C)NC(=O)OCc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O9S/c1-15(27-23(34)36-13-16-9-7-6-8-10-16)21(32)38-14-17(20(31)25-12-19(30)35-5)28-18(29)11-26-22(33)37-24(2,3)4/h6-10,15,17H,11-14H2,1-5H3,(H,25,31)(H,26,33)(H,27,34)(H,28,29)/t15-,17-/m0/s1
InChIKeyCWTBQFRXNVYCJC-RDJZCZTQSA-N
XLogP0.86
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate (CID 56602103) is methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CSC(=O)[C@H](C)NC(=O)OCc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate?
The InChIKey is CWTBQFRXNVYCJC-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H34N4O9S/c1-15(27-23(34)36-13-16-9-7-6-8-10-16)21(32)38-14-17(20(31)25-12-19(30)35-5)28-18(29)11-26-22(33)37-24(2,3)4/h6-10,15,17H,11-14H2,1-5H3,(H,25,31)(H,26,33)(H,27,34)(H,28,29)/t15-,17-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate?
methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate has a molecular weight of 554.62 g/mol, XLogP of 0.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 56602103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).