ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate

C20H31NO4 — CID 158070429

IUPACethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
SMILESCCOC(=O)CCC[C@@H](C)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-3-24-19(22)14-9-11-17(2)10-7-8-15-21-20(23)25-16-18-12-5-4-6-13-18/h4-6,12-13,17H,3,7-11,14-16H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyUJAMYEXBVMACLK-KRWDZBQOSA-N
MW349.47 g/mol
LogP4.45
Rot. Bonds12

About ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate

ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate (PubChem CID 158070429) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate.

Molecular Properties

Compound Nameethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
PubChem CID158070429
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
SMILESCCOC(=O)CCC[C@@H](C)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-3-24-19(22)14-9-11-17(2)10-7-8-15-21-20(23)25-16-18-12-5-4-6-13-18/h4-6,12-13,17H,3,7-11,14-16H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyUJAMYEXBVMACLK-KRWDZBQOSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate
CID 68638994
ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
CID 121286565
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate?
The IUPAC name of ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate (CID 158070429) is ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate.
What is the SMILES notation for ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate?
The canonical SMILES for ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate is CCOC(=O)CCC[C@@H](C)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate?
The InChIKey is UJAMYEXBVMACLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-24-19(22)14-9-11-17(2)10-7-8-15-21-20(23)25-16-18-12-5-4-6-13-18/h4-6,12-13,17H,3,7-11,14-16H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate?
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate has a molecular weight of 349.47 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate is sourced from PubChem (CID 158070429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).