methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate

C19H29NO5 — CID 124709593

IUPACmethyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
SMILESCOCCN(C(=O)OC(C)(C)C)[C@@H](CCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(13-14-23-4)16(17(21)24-5)12-11-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1
InChIKeyMJBYBSMRFQPHJW-INIZCTEOSA-N
MW351.44 g/mol
LogP3.04
Rot. Bonds8

About methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate

methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate (PubChem CID 124709593) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
PubChem CID124709593
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Namemethyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
SMILESCOCCN(C(=O)OC(C)(C)C)[C@@H](CCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(13-14-23-4)16(17(21)24-5)12-11-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1
InChIKeyMJBYBSMRFQPHJW-INIZCTEOSA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67388326
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate (CID 124709593) is methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate is COCCN(C(=O)OC(C)(C)C)[C@@H](CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
The InChIKey is MJBYBSMRFQPHJW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(13-14-23-4)16(17(21)24-5)12-11-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate?
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate has a molecular weight of 351.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 124709593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).