ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C16H28N2O5 — CID 71616676

IUPACethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)CO)[C@@H](N)C1
InChIInChI=1S/C16H28N2O5/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(17)15(13)18-14(20)9-19/h8,11-13,15,19H,4-7,9,17H2,1-3H3,(H,18,20)/t12-,13+,15+/m0/s1
InChIKeyJJGNHNXHHSFGGT-GZBFAFLISA-N
MW328.41 g/mol
LogP0.26
Rot. Bonds8

About ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 71616676) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID71616676
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)CO)[C@@H](N)C1
InChIInChI=1S/C16H28N2O5/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(17)15(13)18-14(20)9-19/h8,11-13,15,19H,4-7,9,17H2,1-3H3,(H,18,20)/t12-,13+,15+/m0/s1
InChIKeyJJGNHNXHHSFGGT-GZBFAFLISA-N
XLogP0.26
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 71616676) is ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)CO)[C@@H](N)C1.
What is the InChIKey of ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is JJGNHNXHHSFGGT-GZBFAFLISA-N. The full InChI is InChI=1S/C16H28N2O5/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(17)15(13)18-14(20)9-19/h8,11-13,15,19H,4-7,9,17H2,1-3H3,(H,18,20)/t12-,13+,15+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 71616676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).