tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate

C20H31NO2 — CID 164674602

IUPACtert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate
SMILESC=C[C@@H](CC(C)C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-7-17(13-15(2)3)21-18(19(22)23-20(4,5)6)14-16-11-9-8-10-12-16/h7-12,15,17-18,21H,1,13-14H2,2-6H3/t17-,18-/m0/s1
InChIKeyKDPRTVRRCGBMAI-ROUUACIJSA-N
MW317.47 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate (PubChem CID 164674602) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate
PubChem CID164674602
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nametert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate
SMILESC=C[C@@H](CC(C)C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-7-17(13-15(2)3)21-18(19(22)23-20(4,5)6)14-16-11-9-8-10-12-16/h7-12,15,17-18,21H,1,13-14H2,2-6H3/t17-,18-/m0/s1
InChIKeyKDPRTVRRCGBMAI-ROUUACIJSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate (CID 164674602) is tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate is C=C[C@@H](CC(C)C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate?
The InChIKey is KDPRTVRRCGBMAI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31NO2/c1-7-17(13-15(2)3)21-18(19(22)23-20(4,5)6)14-16-11-9-8-10-12-16/h7-12,15,17-18,21H,1,13-14H2,2-6H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate has a molecular weight of 317.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).