ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate

C16H29N5O4 — CID 163202627

IUPACethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1C[C@H](N)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C1N=[N+]=[N-]
InChIInChI=1S/C16H29N5O4/c1-5-10(6-2)25-15-13(20-21-18)11(16(23)24-7-3)8-12(17)14(15)19-9(4)22/h10-15H,5-8,17H2,1-4H3,(H,19,22)/t11?,12-,13?,14+,15+/m0/s1
InChIKeyGSFIWDGFHNAUFU-FWJBWGTRSA-N
MW355.44 g/mol
LogP1.65
Rot. Bonds8

About ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate

ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate (PubChem CID 163202627) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate
PubChem CID163202627
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Nameethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1C[C@H](N)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C1N=[N+]=[N-]
InChIInChI=1S/C16H29N5O4/c1-5-10(6-2)25-15-13(20-21-18)11(16(23)24-7-3)8-12(17)14(15)19-9(4)22/h10-15H,5-8,17H2,1-4H3,(H,19,22)/t11?,12-,13?,14+,15+/m0/s1
InChIKeyGSFIWDGFHNAUFU-FWJBWGTRSA-N
XLogP1.65
TPSA139.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate
CID 70943724
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 140549641
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
CID 100939440
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide
CID 174181019
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
CID 138984313

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate (CID 163202627) is ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate is CCOC(=O)C1C[C@H](N)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C1N=[N+]=[N-].
What is the InChIKey of ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate?
The InChIKey is GSFIWDGFHNAUFU-FWJBWGTRSA-N. The full InChI is InChI=1S/C16H29N5O4/c1-5-10(6-2)25-15-13(20-21-18)11(16(23)24-7-3)8-12(17)14(15)19-9(4)22/h10-15H,5-8,17H2,1-4H3,(H,19,22)/t11?,12-,13?,14+,15+/m0/s1.
What are the key properties of ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate?
ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 163202627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).