[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate

C18H35NO3 — CID 121466289

IUPAC[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate
SMILESCC[C@@H](CCC(C)C)[C@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C18H35NO3/c1-6-16(10-7-12(2)3)17(21-11-15-8-9-15)14(5)22-18(20)13(4)19/h12-17H,6-11,19H2,1-5H3/t13-,14-,16-,17+/m0/s1
InChIKeyPOYDBSBLXPMEBD-NXNVCVFFSA-N
MW313.48 g/mol
LogP3.52
Rot. Bonds11

About [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate

[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466289) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466289
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate
SMILESCC[C@@H](CCC(C)C)[C@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C18H35NO3/c1-6-16(10-7-12(2)3)17(21-11-15-8-9-15)14(5)22-18(20)13(4)19/h12-17H,6-11,19H2,1-5H3/t13-,14-,16-,17+/m0/s1
InChIKeyPOYDBSBLXPMEBD-NXNVCVFFSA-N
XLogP3.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate (CID 121466289) is [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate is CC[C@@H](CCC(C)C)[C@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is POYDBSBLXPMEBD-NXNVCVFFSA-N. The full InChI is InChI=1S/C18H35NO3/c1-6-16(10-7-12(2)3)17(21-11-15-8-9-15)14(5)22-18(20)13(4)19/h12-17H,6-11,19H2,1-5H3/t13-,14-,16-,17+/m0/s1.
What are the key properties of [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 313.48 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).