tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C28H52N2O4 — CID 66863379

IUPACtetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C28H52N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-33-28(32)23-20-25(29)27(30-22(4)31)26(21-23)34-24(6-2)7-3/h21,24-27H,5-20,29H2,1-4H3,(H,30,31)/t25-,26+,27+/m0/s1
InChIKeyLRCQUYFWSFIKHB-OYUWMTPXSA-N
MW480.73 g/mol
LogP5.97
Rot. Bonds19

About tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 66863379) has the molecular formula C28H52N2O4 and a molecular weight of 480.73 g/mol. Its IUPAC name is tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nametetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID66863379
Molecular FormulaC28H52N2O4
Molecular Weight480.73 g/mol
Exact Mass480.39
IUPAC Nametetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C28H52N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-33-28(32)23-20-25(29)27(30-22(4)31)26(21-23)34-24(6-2)7-3/h21,24-27H,5-20,29H2,1-4H3,(H,30,31)/t25-,26+,27+/m0/s1
InChIKeyLRCQUYFWSFIKHB-OYUWMTPXSA-N
XLogP5.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

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Related Compounds

4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
CID 118722038
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 118289699
2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
CID 155662971
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide
CID 155525617
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
CID 87619758

Frequently Asked Questions

What is the IUPAC name of tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 66863379) is tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCCCCCCCCCCCCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.
What is the InChIKey of tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is LRCQUYFWSFIKHB-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H52N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-33-28(32)23-20-25(29)27(30-22(4)31)26(21-23)34-24(6-2)7-3/h21,24-27H,5-20,29H2,1-4H3,(H,30,31)/t25-,26+,27+/m0/s1.
What are the key properties of tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 480.73 g/mol, XLogP of 5.97, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 66863379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).