(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid

C14H25NO4 — CID 59584900

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
SMILESC=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-7-8-10(2)9-19-13(18)15-11(12(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyNZZVXDVRDROVJH-WDEREUQCSA-N
MW271.36 g/mol
LogP2.81
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid (PubChem CID 59584900) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
PubChem CID59584900
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
SMILESC=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-7-8-10(2)9-19-13(18)15-11(12(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyNZZVXDVRDROVJH-WDEREUQCSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid (CID 59584900) is (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid is C=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The InChIKey is NZZVXDVRDROVJH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-7-8-10(2)9-19-13(18)15-11(12(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 59584900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).