2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate

C17H26N2O4 — CID 2537471

IUPAC2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)OCCOc1cc(C)ccc1C
InChIInChI=1S/C17H26N2O4/c1-5-12(3)15(19-17(18)21)16(20)23-9-8-22-14-10-11(2)6-7-13(14)4/h6-7,10,12,15H,5,8-9H2,1-4H3,(H3,18,19,21)/t12-,15-/m0/s1
InChIKeyDQHYTJDEKNNIJN-WFASDCNBSA-N
MW322.41 g/mol
LogP2.31
Rot. Bonds8

About 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate

2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate (PubChem CID 2537471) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
PubChem CID2537471
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)OCCOc1cc(C)ccc1C
InChIInChI=1S/C17H26N2O4/c1-5-12(3)15(19-17(18)21)16(20)23-9-8-22-14-10-11(2)6-7-13(14)4/h6-7,10,12,15H,5,8-9H2,1-4H3,(H3,18,19,21)/t12-,15-/m0/s1
InChIKeyDQHYTJDEKNNIJN-WFASDCNBSA-N
XLogP2.31
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 97170653
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
CID 36748896
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate
CID 63040489

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The IUPAC name of 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate (CID 2537471) is 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The canonical SMILES for 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate is CC[C@H](C)[C@H](NC(N)=O)C(=O)OCCOc1cc(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The InChIKey is DQHYTJDEKNNIJN-WFASDCNBSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-12(3)15(19-17(18)21)16(20)23-9-8-22-14-10-11(2)6-7-13(14)4/h6-7,10,12,15H,5,8-9H2,1-4H3,(H3,18,19,21)/t12-,15-/m0/s1.
What are the key properties of 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate has a molecular weight of 322.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 2537471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).