methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate

C19H27NO5 — CID 124567667

IUPACmethyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate
SMILESCCCC(=O)[C@@H](CCC)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-4-9-16(21)17(10-5-2)25-19(23)20-15(18(22)24-3)13-14-11-7-6-8-12-14/h6-8,11-12,15,17H,4-5,9-10,13H2,1-3H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyRAVLVKUOOSSHCQ-DOTOQJQBSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds10

About methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate

methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate (PubChem CID 124567667) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate
PubChem CID124567667
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate
SMILESCCCC(=O)[C@@H](CCC)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-4-9-16(21)17(10-5-2)25-19(23)20-15(18(22)24-3)13-14-11-7-6-8-12-14/h6-8,11-12,15,17H,4-5,9-10,13H2,1-3H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyRAVLVKUOOSSHCQ-DOTOQJQBSA-N
XLogP3.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate (CID 124567667) is methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate is CCCC(=O)[C@@H](CCC)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is RAVLVKUOOSSHCQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-9-16(21)17(10-5-2)25-19(23)20-15(18(22)24-3)13-14-11-7-6-8-12-14/h6-8,11-12,15,17H,4-5,9-10,13H2,1-3H3,(H,20,23)/t15-,17+/m0/s1.
What are the key properties of methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 349.43 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-5-oxooctan-4-yl]oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 124567667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).